Works (85)

Updated: August 15th, 2023 07:50

2021 article

A critical overview of computational approaches employed for COVID-19 drug discovery

Muratov, E. N., Amaro, R., Andrade, C. H., Brown, N., Ekins, S., Fourches, D., … Tropsha, A. (2021, July 2). CHEMICAL SOCIETY REVIEWS.

co-author countries: Australia 🇦🇺 Brazil 🇧🇷 Canada 🇨🇦 Switzerland 🇨🇭 Denmark 🇩🇰 France 🇫🇷 United Kingdom of Great Britain and Northern Ireland 🇬🇧 Japan 🇯🇵 Mexico 🇲🇽 Russian Federation 🇷🇺 Sweden 🇸🇪 United States of America 🇺🇸
MeSH headings : Antiviral Agents / therapeutic use; COVID-19 / virology; Clinical Trials as Topic; Computer Simulation; Drug Design; Drug Discovery / methods; Drug Repositioning; Humans; Pandemics; SARS-CoV-2 / drug effects; COVID-19 Drug Treatment
Source: Web Of Science
Added: July 26, 2021

2021 journal article

CATMoS: Collaborative Acute Toxicity Modeling Suite

ENVIRONMENTAL HEALTH PERSPECTIVES, 129(4).

By: K. Mansouri*, A. Karmaus*, J. Fitzpatrick*, G. Patlewicz*, P. Pradeep*, D. Alberga*, N. Alepee*, T. Allen* ...

co-author countries: Brazil 🇧🇷 China 🇨🇳 Germany 🇩🇪 France 🇫🇷 United Kingdom of Great Britain and Northern Ireland 🇬🇧 Italy 🇮🇹 Japan 🇯🇵 Russian Federation 🇷🇺 United States of America 🇺🇸
MeSH headings : Animals; Computer Simulation; Government Agencies; Rats; Toxicity Tests, Acute; United States; United States Environmental Protection Agency
Source: Web Of Science
Added: June 28, 2021

2021 journal article

Cheminformatics Analysis of Fluoroquinolones and Their Inhibition Potency Against Four Pathogens

MOLECULAR INFORMATICS, 40(5).

By: A. Borrel n, C. Melander* & D. Fourches n

co-author countries: United States of America 🇺🇸
MeSH headings : Anti-Bacterial Agents / chemistry; Anti-Bacterial Agents / pharmacology; Bacteria / drug effects; Cheminformatics; Drug Discovery; Escherichia coli / drug effects; Fluoroquinolones / chemistry; Fluoroquinolones / pharmacology; Microbial Sensitivity Tests; Pseudomonas aeruginosa / drug effects; Quantitative Structure-Activity Relationship; Staphylococcus aureus / drug effects; Streptococcus pneumoniae / drug effects
Source: Web Of Science
Added: December 21, 2020

2021 journal article

SMILES Pair Encoding: A Data-Driven Substructure Tokenization Algorithm for Deep Learning

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61(4), 1560–1569.

By: X. Li n & D. Fourches n

co-author countries: United States of America 🇺🇸
MeSH headings : Algorithms; Cheminformatics; Deep Learning; Humans; Quantitative Structure-Activity Relationship
Source: Web Of Science
Added: May 24, 2021

2021 journal article

The VKORC1 ER-luminal loop mutation (Leu76Pro) leads to a significant resistance to warfarin in black rats (Rattus rattus)

PESTICIDE BIOCHEMISTRY AND PHYSIOLOGY, 173.

By: K. Takeda*, Y. Ikenaka*, D. Fourches n, K. Tanaka*, S. Nakayama*, D. Triki n, X. Li n, M. Igarashi*, T. Tanikawa, M. Ishizuka*

co-author countries: Japan 🇯🇵 United States of America 🇺🇸 South Africa 🇿🇦
author keywords: Vitamin K epoxide reductase; Warfarin; Rodenticide-resistance; Molecular docking; Molecular dynamics simulations
MeSH headings : Animals; Drug Resistance / genetics; Mutation; Rats; Rodenticides / toxicity; Vitamin K Epoxide Reductases / genetics; Warfarin / pharmacology
Source: Web Of Science
Added: April 26, 2021

2020 journal article

Benchmarking 2D/3D/MD-QSAR Models for Imatinib Derivatives: How Far Can We Predict?

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60(7), 3342–3360.

By: P. Zin n, A. Borrel n & D. Fourches n

co-author countries: United States of America 🇺🇸
MeSH headings : Benchmarking; Imatinib Mesylate / pharmacology; Molecular Docking Simulation; Quantitative Structure-Activity Relationship; Reproducibility of Results
Sources: Web Of Science, ORCID
Added: August 24, 2020

2020 journal article

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

ENVIRONMENTAL HEALTH PERSPECTIVES, 128(2).

By: K. Mansouri*, N. Kleinstreuer*, A. Abdelaziz*, D. Alberga*, V. Alves*, P. Andersson*, C. Andrade*, F. Bai* ...

co-author countries: Bulgaria 🇧🇬 Brazil 🇧🇷 China 🇨🇳 Germany 🇩🇪 Denmark 🇩🇰 Estonia 🇪🇪 France 🇫🇷 Italy 🇮🇹 Russian Federation 🇷🇺 Sweden 🇸🇪 United States of America 🇺🇸
MeSH headings : Androgens; Computer Simulation; Databases, Factual; Endocrine Disruptors; High-Throughput Screening Assays; Humans; Receptors, Androgen; United States; United States Environmental Protection Agency
Source: Web Of Science
Added: March 30, 2020

2020 journal article

Hierarchical Quantitative Structure-Activity Relationship Modeling Approach for Integrating Binary, Multiclass, and Regression Models of Acute Oral Systemic Toxicity

CHEMICAL RESEARCH IN TOXICOLOGY, 33(2), 353–366.

By: X. Li n, N. Kleinstreuer* & D. Fourches n

co-author countries: United States of America 🇺🇸
MeSH headings : Administration, Oral; Algorithms; Animals; Models, Molecular; Molecular Structure; Organic Chemicals / administration & dosage; Organic Chemicals / toxicity; Quantitative Structure-Activity Relationship; Rats; Regression Analysis
Source: Web Of Science
Added: March 30, 2020

2020 journal article

INTEGRATIVE STATISTICAL METHODS FOR EXPOSURE MIXTURES AND HEALTH

ANNALS OF APPLIED STATISTICS, 14(4), 1945–1963.

By: B. Reich*, Y. Guan*, D. Fourches*, J. Warren, S. Sarnat & H. Chang

author keywords: Cheminformatics; collinearity; factor analysis; principal components; stochastic search; variable selection
Sources: Web Of Science, ORCID
Added: March 1, 2021

2020 journal article

In vitroandin vivoEvaluation ofin silicoPredicted Pneumococcal UDPG:PP Inhibitors

FRONTIERS IN MICROBIOLOGY, 11.

By: F. Cools*, D. Triki n, N. Geerts*, P. Delputte*, D. Fourches n & P. Cos*

co-author countries: Belgium 🇧🇪 United States of America 🇺🇸
author keywords: Streptococcus pneumoniae; GalU; in silicomodeling; virulence; Galleria mellonella; novel drug target
Source: Web Of Science
Added: August 24, 2020

2020 journal article

Inductive transfer learning for molecular activity prediction: Next-Gen QSAR Models with MolPMoFiT

JOURNAL OF CHEMINFORMATICS, 12(1).

By: X. Li n & D. Fourches n

co-author countries: United States of America 🇺🇸
author keywords: Transfer learning; Neural networks; Self-supervised learning; QSPR; QSAR
Source: Web Of Science
Added: May 18, 2020

2020 journal article

Novel peptide ligands for antibody purification provide superior clearance of host cell protein impurities

JOURNAL OF CHROMATOGRAPHY A, 1625.

By: H. Reese n, X. Xiao n, C. Shanahan n, G. Driessche n, D. Fourches n, R. Carbonell n, C. Hall n, S. Menegatti n

co-author countries: United States of America 🇺🇸
author keywords: Peptide affinity ligands; Protein A; mAb purification; Affinity chromatography; Peptide design
MeSH headings : Amino Acid Sequence; Animals; Antibodies, Monoclonal / isolation & purification; Antibodies, Monoclonal / metabolism; CHO Cells; Chromatography, Affinity / methods; Cricetinae; Cricetulus; Immunoglobulin G / isolation & purification; Immunoglobulin G / metabolism; Ligands; Peptides / chemical synthesis; Peptides / chemistry; Peptides / metabolism; Protein Binding; Staphylococcal Protein A / chemistry; Staphylococcal Protein A / metabolism
Sources: Web Of Science, ORCID
Added: August 10, 2020

2020 journal article

Photoinduced reconfiguration to control the protein-binding affinity of azobenzene-cyclized peptides

JOURNAL OF MATERIALS CHEMISTRY B, 8(33), 7413–7427.

By: K. Day n, J. Schneible n, A. Young n, V. Pozdin*, G. Driessche n, L. Gaffney n, R. Prodromou n, D. Freytes n ...

co-author countries: United States of America 🇺🇸
MeSH headings : Amino Acid Sequence; Azo Compounds / chemistry; Hydrogen-Ion Concentration; Isomerism; Osmolar Concentration; Peptides, Cyclic / chemistry; Photochemical Processes
Sources: Web Of Science, ORCID
Added: September 14, 2020

2020 review

QSAR without borders

[Review of ]. CHEMICAL SOCIETY REVIEWS, 49(11), 3525–3564.

By: E. Muratov*, J. Bajorath*, R. Sheridan*, I. Tetko*, D. Filimonov*, V. Poroikov*, T. Oprea*, I. Baskin* ...

co-author countries: Australia 🇦🇺 Brazil 🇧🇷 Canada 🇨🇦 Germany 🇩🇪 Denmark 🇩🇰 France 🇫🇷 United Kingdom of Great Britain and Northern Ireland 🇬🇧 Japan 🇯🇵 Russian Federation 🇷🇺 Sweden 🇸🇪 United States of America 🇺🇸
MeSH headings : Algorithms; Animals; Artificial Intelligence; Chemistry, Pharmaceutical / methods; Databases, Factual; Drug Design; Drug-Related Side Effects and Adverse Reactions / metabolism; History, 20th Century; History, 21st Century; Humans; Models, Molecular; Pharmaceutical Preparations / chemistry; Quantitative Structure-Activity Relationship; Quantum Theory; Reproducibility of Results
Source: Web Of Science
Added: July 6, 2020

2020 article

QSAR without borders (vol 10, pg 531, 2020)

Muratov, E. N., Bajorath, J., Sheridan, R. P., Tetko, I. V., Filimonov, D., Poroikov, V., … Tropsha, A. (2020, June 7). CHEMICAL SOCIETY REVIEWS, Vol. 49, pp. 3716–3716.

co-author countries: Australia 🇦🇺 Brazil 🇧🇷 Canada 🇨🇦 Germany 🇩🇪 Denmark 🇩🇰 France 🇫🇷 United Kingdom of Great Britain and Northern Ireland 🇬🇧 Japan 🇯🇵 Russian Federation 🇷🇺 Sweden 🇸🇪 United States of America 🇺🇸
Source: Web Of Science
Added: July 6, 2020

2020 journal article

SIME: synthetic insight-based macrolide enumerator to generate the V1B library of 1 billion macrolides

Journal of Cheminformatics, 12(1).

By: P. Zin n, G. Williams n & D. Fourches n

co-author countries: United States of America 🇺🇸
author keywords: Macrolides; PKS enumerator; In silico chemical library software; Polyketides
Sources: Web Of Science, ORCID, Crossref
Added: April 27, 2020

2020 journal article

Structural-based connectivity and omic phenotype evaluations (SCOPE): a cheminformatics toolbox for investigating lipidomic changes in complex systems

ANALYST, 145(22), 7197–7209.

By: M. Odenkirk n, P. Zin n, J. Ash n, D. Reif n, D. Fourches n & E. Baker n

co-author countries: Japan 🇯🇵 United States of America 🇺🇸
MeSH headings : Cheminformatics; Lipidomics; Lipids; Mass Spectrometry; Phenotype
Sources: Web Of Science, ORCID
Added: November 24, 2020

2020 journal article

Structure-based virtual screening of perfluoroalkyl and polyfluoroalkyl substances (PFASs) as endocrine disruptors of androgen receptor activity using molecular docking and machine learning

ENVIRONMENTAL RESEARCH, 190.

By: E. Singam*, P. Tachachartvanich*, D. Fourches n, A. Soshilov*, J. Hsieh*, M. La Merrill*, M. Smith*, K. Durkin*

co-author countries: United States of America 🇺🇸
author keywords: Steroid hormones; Modeling; Tox21
MeSH headings : Endocrine Disruptors / analysis; Endocrine Disruptors / toxicity; Fluorocarbons / toxicity; Machine Learning; Mass Screening; Molecular Docking Simulation; Receptors, Androgen
Source: Web Of Science
Added: November 2, 2020

2020 journal article

Unveiling molecular signatures of preeclampsia and gestational diabetes mellitus with multi-omics and innovative cheminformatics visualization tools

MOLECULAR OMICS, 16(6).

By: M. Odenkirk n, K. Stratton*, M. Gritsenko*, L. Bramer*, B. Webb-Robertson*, K. Bloodsworth*, K. Weitz*, A. Lipton* ...

co-author countries: Japan 🇯🇵 United States of America 🇺🇸
MeSH headings : Case-Control Studies; Diabetes, Gestational / genetics; Female; Genomics; Humans; Lipidomics; Metabolic Networks and Pathways; Pre-Eclampsia / genetics; Pregnancy
Sources: Web Of Science, ORCID
Added: January 4, 2021

2019 review

4D-quantitative structure-activity relationship modeling: making a comeback

[Review of ]. EXPERT OPINION ON DRUG DISCOVERY, 14(12), 1227–1235.

By: D. Fourches n & J. Ash n

co-author countries: United States of America 🇺🇸
author keywords: 4D descriptors; cheminformatics; QSAR; molecular dynamics
MeSH headings : Drug Design; Drug Discovery / methods; Humans; Ligands; Models, Molecular; Molecular Dynamics Simulation; Pharmaceutical Preparations / chemistry; Quantitative Structure-Activity Relationship
Source: Web Of Science
Added: September 30, 2019

2019 journal article

Adipocytes as Anticancer Drug Delivery Depot

MATTER, 1(5), 1203–1214.

By: D. Wen n, J. Wang n, G. Van Den Driessche n, Q. Chen n, Y. Zhang n, G. Chen n, H. Li*, J. Soto* ...

co-author countries: United States of America 🇺🇸
Source: Web Of Science
Added: April 6, 2020

2019 journal article

Binding of peanut allergen Ara h 2 with Vaccinium fruit polyphenols

FOOD CHEMISTRY, 284, 287–295.

By: N. Plundrich n, B. Cook n, S. Maleki*, D. Fourches n & M. Lila n

co-author countries: United States of America 🇺🇸
author keywords: Ara h 2; Molecular docking; Polyphenol; IgE binding; Circular dichroism (CD); Food allergy
MeSH headings : 2S Albumins, Plant / chemistry; 2S Albumins, Plant / immunology; 2S Albumins, Plant / metabolism; Antigens, Plant / chemistry; Antigens, Plant / immunology; Antigens, Plant / metabolism; Arachis / metabolism; Biflavonoids / chemistry; Biflavonoids / metabolism; Binding Sites; Catechin / chemistry; Catechin / metabolism; Chlorogenic Acid / chemistry; Chlorogenic Acid / metabolism; Circular Dichroism; Epitopes / chemistry; Epitopes / metabolism; Fruit / chemistry; Fruit / metabolism; Glycoproteins / chemistry; Glycoproteins / immunology; Glycoproteins / metabolism; Humans; Immunoglobulin E / chemistry; Immunoglobulin E / metabolism; Molecular Docking Simulation; Polyphenols / chemistry; Polyphenols / metabolism; Proanthocyanidins / chemistry; Proanthocyanidins / metabolism; Protein Binding; Protein Structure, Secondary; Spectrophotometry; Vaccinium / chemistry; Vaccinium / metabolism
Sources: Web Of Science, ORCID
Added: February 25, 2019

2019 journal article

Cheminformatics approach to exploring and modeling trait-associated metabolite profiles

JOURNAL OF CHEMINFORMATICS, 11.

By: J. Ash n, M. Kuenemann n, D. Rotroff n, A. Motsinger-Reif n & D. Fourches n

co-author countries: United States of America 🇺🇸
author keywords: Metabolomics; Data mining; Cheminformatics; Molecular fragmentation; Statistics; Visualization; Chemical structure
Source: Web Of Science
Added: July 15, 2019

2019 journal article

Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen

NATURE COMMUNICATIONS, 10.

By: M. Menden*, D. Wang*, M. Mason*, B. Szalai*, K. Bulusu*, Y. Guan*, T. Yu*, J. Kang* ...

co-author countries: Germany 🇩🇪 United Kingdom of Great Britain and Northern Ireland 🇬🇧 Hungary 🇭🇺 Korea (Republic of) 🇰🇷 United States of America 🇺🇸
MeSH headings : ADAM17 Protein / antagonists & inhibitors; Antineoplastic Combined Chemotherapy Protocols / pharmacology; Antineoplastic Combined Chemotherapy Protocols / therapeutic use; Benchmarking; Biomarkers, Tumor / genetics; Cell Line, Tumor; Computational Biology / methods; Computational Biology / standards; Datasets as Topic; Drug Antagonism; Drug Resistance, Neoplasm / drug effects; Drug Resistance, Neoplasm / genetics; Drug Synergism; Genomics / methods; Humans; Molecular Targeted Therapy / methods; Mutation; Neoplasms / drug therapy; Neoplasms / genetics; Pharmacogenetics / methods; Pharmacogenetics / standards; Phosphatidylinositol 3-Kinases / genetics; Phosphoinositide-3 Kinase Inhibitors; Treatment Outcome
Source: Web Of Science
Added: July 1, 2019

2019 journal article

Corrections to “Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 2. Identification of Hair Dye Substance Database Analogs in the Max Weaver Dye Library”

Corrections to “Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 2. Identification of Hair Dye Substance Database Analogs in the Max Weaver Dye Library.” ACS Sustainable Chemistry & Engineering, 7(1), 1806–1806.

By: T. Williams, G. Van Den Driessche, A. Valery, D. Fourches* & H. Freeman

Source: Crossref
Added: December 21, 2020

2019 journal article

Identifying individual risk rare variants using protein structure guided local tests (POINT)

PLOS COMPUTATIONAL BIOLOGY, 15(2).

By: R. West n, W. Lu n, D. Rotroff*, M. Kuenemann n, S. Chang*, M. Wu*, M. Wagner*, J. Buse* ...

co-author countries: Taiwan, Province of China 🇹🇼 United States of America 🇺🇸
MeSH headings : Angiopoietin-Like Protein 4 / genetics; Cholesterol Ester Transfer Proteins / genetics; Computational Biology / methods; Computer Simulation; Genetic Association Studies / methods; Genetic Predisposition to Disease / genetics; Genetic Variation / genetics; Humans; Models, Genetic; Proprotein Convertase 9 / genetics; Protein Structure, Tertiary; Risk Factors; Sequence Analysis, DNA / methods
Source: Web Of Science
Added: March 25, 2019

2019 review

Ion mobility spectrometry and the omics: Distinguishing isomers, molecular classes and contaminant ions in complex samples

[Review of ]. TRAC-TRENDS IN ANALYTICAL CHEMISTRY, 116, 292–299.

By: K. Burnum-Johnson*, X. Zheng*, J. Dodds n, J. Ash n, D. Fourches n, C. Nicora*, J. Wendler*, T. Metz* ...

co-author countries: United States of America 🇺🇸

Contributors: K. Burnum-Johnson*, X. Zheng*, J. Dodds n, J. Ash n, D. Fourches n, C. Nicora*, J. Wendler*, T. Metz* ...

author keywords: Ion mobility spectrometry; Mass spectrometry; Omics; Proteomics; Lipidomics; Metabolomics; Glycomics; Exposomics
Sources: Web Of Science, ORCID
Added: July 1, 2019

2019 journal article

Student-Guided Three-Dimensional Printing Activity in Large Lecture Courses: A Practical Guideline

JOURNAL OF CHEMICAL EDUCATION, 96(2), 291–295.

By: D. Fourches n & J. Feducia n

co-author countries: United States of America 🇺🇸
author keywords: Chemoinformatics; Organic Chemistry; Hands-On Learning/Manipulatives; First-Year Undergraduate/General; Second-Year Undergraduate
Sources: Web Of Science, ORCID
Added: August 12, 2019

2018 journal article

Adverse drug reactions triggered by the common HLA-B*57:01 variant: Virtual screening of DrugBank using 3D molecular docking

Journal of Cheminformatics, 10.

By: G. Van Den Driessche & D. Fourches

Source: NC State University Libraries
Added: August 6, 2018

2018 journal article

Cheminformatics Analysis of Dynamic WNK-Inhibitor Interactions

Molecular Informatics, 37(6-7), 1700138.

By: M. Kuenemann n & D. Fourches n

co-author countries: United States of America 🇺🇸
author keywords: drug design; kinases; medicinal chemistry; structure-activity relationships; molecular modeling
MeSH headings : Binding Sites; Humans; Molecular Docking Simulation; Protein Binding; Protein Kinase Inhibitors / chemistry; Protein Kinase Inhibitors / pharmacology; WNK Lysine-Deficient Protein Kinase 1 / antagonists & inhibitors; WNK Lysine-Deficient Protein Kinase 1 / chemistry; WNK Lysine-Deficient Protein Kinase 1 / metabolism
Sources: Crossref, NC State University Libraries
Added: August 6, 2018

2018 journal article

Cheminformatics-based enumeration and analysis of large libraries of macrolide scaffolds

Journal of Cheminformatics, 10(1).

By: P. Zin n, G. Williams n & D. Fourches n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID, Crossref
Added: December 3, 2018

2018 journal article

Chemistry-Wide Association Studies (CWAS): A Novel Framework for Identifying and Interpreting Structure-Activity Relationships

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 58(11), 2203–2213.

co-author countries: Brazil 🇧🇷 Ukraine 🇺🇦 United States of America 🇺🇸
MeSH headings : Databases, Factual; Drug Discovery / methods; Drug-Related Side Effects and Adverse Reactions / etiology; Humans; Models, Biological; Mutagenicity Tests / methods; Pharmaceutical Preparations / chemistry; Quantitative Structure-Activity Relationship; Stevens-Johnson Syndrome / etiology
Source: Web Of Science
Added: December 17, 2018

2018 journal article

Confirmation of high-throughput screening data and novel mechanistic insights into VDR-xenobiotic interactions by orthogonal assays

Scientific Reports, 8(1).

By: D. Mahapatra n, J. Franzosa*, K. Roell n, M. Kuenemann n, K. Houck*, D. Reif n, D. Fourches n, S. Kullman n

co-author countries: United States of America 🇺🇸

Contributors: D. Mahapatra n, J. Franzosa*, K. Roell n, M. Kuenemann n, K. Houck*, D. Reif n, D. Fourches n, S. Kullman n

MeSH headings : Drug Evaluation, Preclinical; Genes, Reporter; High-Throughput Screening Assays; Humans; Luciferases / analysis; Luciferases / genetics; Protein Binding; Receptors, Calcitriol / agonists; Receptors, Calcitriol / antagonists & inhibitors; Two-Hybrid System Techniques; Xenobiotics / metabolism
Sources: Crossref, ORCID, NC State University Libraries
Added: August 6, 2018

2018 journal article

Exploring drug space with ChemMaps.com

BIOINFORMATICS, 34(21), 3773–3775.

By: A. Borrel n, N. Kleinstreuer* & D. Fourches n

co-author countries: United States of America 🇺🇸
MeSH headings : Computational Biology; Databases, Pharmaceutical; Molecular Structure; Software; Web Browser
Source: Web Of Science
Added: December 3, 2018

2018 journal article

In silico Predicted Glucose-1-phosphate Uridylyltransferase (GalU) Inhibitors Block a Key Pathway Required for Listeria Virulence

Molecular Informatics, 37(6-7), 1800004.

By: M. Kuenemann n, P. Spears n, P. Orndorff n & D. Fourches n

co-author countries: United States of America 🇺🇸
author keywords: drug design; molecular modeling; structure-activity relationships; virtual screening; antibiotics
MeSH headings : Anti-Bacterial Agents / chemistry; Anti-Bacterial Agents / pharmacology; Bacterial Proteins / antagonists & inhibitors; Bacterial Proteins / chemistry; Bacterial Proteins / metabolism; Benzamides / chemistry; Drug Discovery; Enzyme Inhibitors / chemistry; Enzyme Inhibitors / pharmacology; Listeria monocytogenes / drug effects; Listeria monocytogenes / enzymology; Listeria monocytogenes / pathogenicity; Pyrimidines / chemistry; Quantitative Structure-Activity Relationship; UTP-Glucose-1-Phosphate Uridylyltransferase / antagonists & inhibitors; UTP-Glucose-1-Phosphate Uridylyltransferase / chemistry; UTP-Glucose-1-Phosphate Uridylyltransferase / metabolism
Sources: Crossref, NC State University Libraries
Added: August 6, 2018

2018 journal article

Janus kinase inhibitors differ in their affinity to the TRPV1 receptor - implications for their use in itch and pain

Journal of Veterinary Pharmacology and Therapeutics, 41, 160–160.

By: L. Sanabria-Ojeda, T. Fukuyama, D. Fourches & W. Baumer

Source: NC State University Libraries
Added: August 6, 2018

2018 journal article

Predicting Adverse Drug Effects from Literature- and Database-Mined Assertions

DRUG SAFETY, 41(11), 1059–1072.

By: M. La*, A. Sedykh*, D. Fourches n, E. Muratov & A. Tropsha

co-author countries: United States of America 🇺🇸
MeSH headings : Data Mining / methods; Databases, Factual; Drug-Related Side Effects and Adverse Reactions / epidemiology; Humans; Prescription Drugs / adverse effects; Prescription Drugs / pharmacology; Proteins / drug effects
Source: Web Of Science
Added: October 29, 2018

2018 journal article

Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 1. Database Development and Analysis

ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 6(2), 2344–2352.

By: T. Williams n, M. Kuenemann n, G. Driessche n, A. Williams*, D. Fourches n & H. Freeman n

co-author countries: United States of America 🇺🇸
author keywords: Cheminformatics; Hair dyes; HDSD; Mutagenicity; Skin sensitization; Sustainability
Sources: Web Of Science, ORCID
Added: August 6, 2018

2018 journal article

Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 2. Identification of Hair Dye Substance Database Analogs in the Max Weaver Dye Library

ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 6(11), 14248–14256.

By: T. Williams n, G. Driessche n, A. Valery n, D. Fourches n & H. Freeman n

co-author countries: United States of America 🇺🇸
author keywords: Cheminformatics; Hair dyes; Hair Dye Substance Database; Max Weaver Dye Library; Skin sensitization; Sustainability
Sources: Web Of Science, ORCID
Added: December 3, 2018

2017 journal article

Adverse drug reactions triggered by the common HLA-B*57:01 variant: A molecular docking study

Journal of Cheminformatics, 9.

By: G. Driessche & D. Fourches

Source: NC State University Libraries
Added: August 6, 2018

2017 journal article

Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 57(6), 1286–1299.

By: J. Ash n & D. Fourches n

co-author countries: United States of America 🇺🇸
MeSH headings : Ligands; Mitogen-Activated Protein Kinase 1 / antagonists & inhibitors; Mitogen-Activated Protein Kinase 1 / chemistry; Mitogen-Activated Protein Kinase 1 / metabolism; Molecular Dynamics Simulation; Protein Conformation; Protein Kinase Inhibitors / chemistry; Protein Kinase Inhibitors / metabolism; Protein Kinase Inhibitors / pharmacology; Quantitative Structure-Activity Relationship; Solvents / chemistry; Temperature
Source: Web Of Science
Added: August 6, 2018

2017 journal article

Cheminformatics Modeling of Amine Solutions for Assessing their CO2Absorption Properties

Molecular Informatics, 36(7), 1600143.

By: M. Kuenemann n & D. Fourches n

co-author countries: United States of America 🇺🇸
author keywords: amine scrubbing; molecular modeling; QSPR; CO2 recycling
MeSH headings : Algorithms; Amines / chemistry; Carbon Dioxide / analysis; Carbon Dioxide / chemistry; Cluster Analysis; Databases, Factual; Machine Learning; Models, Chemical; Models, Molecular; Quantitative Structure-Activity Relationship; Reproducibility of Results; Solutions
Source: Crossref
Added: December 21, 2020

2017 journal article

Cheminformatics modeling of amine solutions for assessing their CO2 absorption properties

Molecular Informatics, 36(7).

By: M. Kuenemann & D. Fourches

Source: NC State University Libraries
Added: August 6, 2018

2017 journal article

Computer-assisted decision support for student admissions based on their predicted academic performance

American Journal of Pharmaceutical Education, 81(3).

By: E. Muratov, M. Lewis, D. Fourches, A. Tropsha & W. Cox

Source: NC State University Libraries
Added: August 6, 2018

2017 journal article

Genome-wide common and rare variant analysis provides novel insights into clozapine-associated neutropenia

Molecular Psychiatry, 22(10), 1502–1508.

By: S. Legge*, M. Hamshere*, S. Ripke*, A. Pardinas*, J. Goldstein*, E. Rees*, A. Richards*, G. Leonenko* ...

co-author countries: Germany 🇩🇪 United Kingdom of Great Britain and Northern Ireland 🇬🇧 Iceland 🇮🇸 Sweden 🇸🇪 United States of America 🇺🇸
MeSH headings : Carrier Proteins / genetics; Case-Control Studies; Clozapine / adverse effects; Clozapine / therapeutic use; Exome; Female; Genome-Wide Association Study; HLA-DQ beta-Chains / genetics; Humans; Male; Neutropenia / chemically induced; Neutropenia / genetics; Neutropenia / metabolism; Odds Ratio; Schizophrenia / drug therapy; Schizophrenia / genetics; Solute Carrier Organic Anion Transporter Family Member 1B3 / genetics
Source: Crossref
Added: January 28, 2021

2017 journal article

Reaction: Molecular Modeling for Novel Antibacterials

Chem, 3(1), 13–14.

By: D. Fourches n

co-author countries: United States of America 🇺🇸
Source: Crossref
Added: December 21, 2020

2017 journal article

RealityConvert: a tool for preparing 3D models of biochemical structures for augmented and virtual reality

BIOINFORMATICS, 33(23), 3816–3818.

By: A. Borrel n & D. Fourches n

co-author countries: United States of America 🇺🇸
MeSH headings : Computational Biology / methods; Models, Molecular; Molecular Conformation; Software; Virtual Reality
Source: Web Of Science
Added: August 6, 2018

2017 journal article

Weaver's historic accessible collection of synthetic dyes: a cheminformatics analysis

CHEMICAL SCIENCE, 8(6), 4334–4339.

co-author countries: Japan 🇯🇵 Nepal 🇳🇵 United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018

2016 journal article

Activity prediction and identification of mis-annotated chemical compounds using extreme descriptors

Journal of Chemometrics, 30(3), 99–108.

By: P. Borysov*, J. Hannig*, J. Marron*, E. Muratov*, D. Fourches* & A. Tropsha*

co-author countries: Ukraine 🇺🇦 United States of America 🇺🇸
author keywords: extreme descriptors; low-variance descriptors; mislabeling; QSAR; Prediction
Source: Crossref
Added: February 24, 2020

2016 journal article

Alarms about structural alerts

GREEN CHEMISTRY, 18(16), 4348–4360.

By: V. Alves*, E. Muratov*, S. Capuzzi*, R. Politi*, Y. Low*, R. Braga*, A. Zakharov*, A. Sedykh* ...

co-author countries: Brazil 🇧🇷 China 🇨🇳 Ukraine 🇺🇦 United States of America 🇺🇸
Source: Web Of Science
Added: August 6, 2018

2016 journal article

Comprehensive characterization of the Published Kinase Inhibitor Set

Nature Biotechnology, 34(1), 95–103.

By: J. Elkins, V. Fedele, M. Szklarz, K. Azeez, E. Salah, J. Mikolajczyk, S. Romanov, N. Sepetov ...

Source: NC State University Libraries
Added: August 6, 2018

2016 journal article

Computer-aided design of carbon nanotubes with the desired bioactivity and safety profiles

NANOTOXICOLOGY, 10(3), 374–383.

co-author countries: China 🇨🇳 United States of America 🇺🇸
author keywords: Carbon nanotubes; cheminformatics; nanotoxicity; QSAR; virtual screening
MeSH headings : Cell Survival / drug effects; Chemical Safety; Computer Simulation; Computer-Aided Design; Databases, Factual; Nanotubes, Carbon / adverse effects; Nanotubes, Carbon / chemistry; Nanotubes, Carbon / toxicity; Protein Binding; Quantitative Structure-Activity Relationship
Source: Web Of Science
Added: August 6, 2018

2016 journal article

QSAR Modeling and Prediction of Drug-Drug Interactions

MOLECULAR PHARMACEUTICS, 13(2), 545–556.

By: A. Zakharov*, E. Varlamova*, A. Lagunin*, A. Dmitriev, E. Muratov*, D. Fourches n, V. Kuz'min, V. Poroikov*, A. Tropsha*, M. Nicklaus*

co-author countries: Russian Federation 🇷🇺 Ukraine 🇺🇦 United States of America 🇺🇸
author keywords: drug-drug interactions; QSAR modeling; simplex descriptors; GUSAR; QNA; DDI; toxicity; adverse drug reactions; mixtures
MeSH headings : Algorithms; Cytochrome P-450 Enzyme System / chemistry; Cytochrome P-450 Enzyme System / metabolism; Databases, Factual; Drug Interactions; Drug-Related Side Effects and Adverse Reactions; Humans; Models, Biological; Models, Molecular; Quantitative Structure-Activity Relationship
Source: Web Of Science
Added: August 6, 2018

2016 journal article

QSAR models of human data can enrich or replace LLNA testing for human skin sensitization

GREEN CHEMISTRY, 18(24), 6501–6515.

co-author countries: Brazil 🇧🇷 China 🇨🇳 Japan 🇯🇵 Russian Federation 🇷🇺 Ukraine 🇺🇦 United States of America 🇺🇸
Source: Web Of Science
Added: August 6, 2018

2016 journal article

Trust, but Verify II: A Practical Guide to Chemogenomics Data Curation

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 56(7), 1243–1252.

By: D. Fourches n, E. Muratov* & A. Tropsha*

co-author countries: United States of America 🇺🇸
MeSH headings : Consensus; Genomics; Quality Control; Quantitative Structure-Activity Relationship; Reproducibility of Results; Statistics as Topic / standards
Source: Web Of Science
Added: August 6, 2018

2015 journal article

Comprehensive characterization of the Published Kinase Inhibitor Set

Nature Biotechnology, 34(1), 95–103.

By: J. Elkins*, V. Fedele*, M. Szklarz*, K. Abdul Azeez*, E. Salah*, J. Mikolajczyk n, S. Romanov*, N. Sepetov* ...

co-author countries: Germany 🇩🇪 United Kingdom of Great Britain and Northern Ireland 🇬🇧 United States of America 🇺🇸
MeSH headings : Glycosylation; Phosphotransferases / antagonists & inhibitors; Protein Kinase Inhibitors / pharmacology
Source: Crossref
Added: January 21, 2021

2015 personal communication

Curation of chemogenomics data

Fourches, D., Muratov, E., & Tropsha, A. (2015, August).

By: D. Fourches n, E. Muratov* & A. Tropsha*

co-author countries: United States of America 🇺🇸
MeSH headings : Drug Design; Humans; Information Dissemination; Pharmacogenetics / standards; Small Molecule Libraries / chemistry; Small Molecule Libraries / pharmacology; Software
Source: Web Of Science
Added: August 6, 2018

2015 journal article

Drug Side Effect Profiles as Molecular Descriptors for Predictive Modeling of Target Bioactivity

Molecular Informatics, 34(2-3), 160–170.

By: N. Baker*, D. Fourches* & A. Tropsha*

co-author countries: United States of America 🇺🇸
author keywords: Side effects; Machine learning; QSAR; Drug repurposing
MeSH headings : Animals; Data Mining / methods; Dopamine Antagonists / adverse effects; Humans; MEDLINE; Models, Biological; Serotonin Antagonists / adverse effects
Source: Crossref
Added: February 24, 2020

2015 journal article

Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints

Chemistry of Materials, 27(3), 735–743.

co-author countries: United States of America 🇺🇸
Source: Crossref
Added: February 24, 2020

2015 journal article

Pred-hERG: A Novel web-Accessible Computational Tool for Predicting Cardiac Toxicity

MOLECULAR INFORMATICS, 34(10), 698–701.

co-author countries: Brazil 🇧🇷 United States of America 🇺🇸
author keywords: hERG; QSAR models; web-Server; Screening
MeSH headings : Animals; Arrhythmias, Cardiac / chemically induced; Arrhythmias, Cardiac / metabolism; Cardiotoxins / chemistry; Cardiotoxins / toxicity; Computer Simulation; Databases, Chemical; ERG1 Potassium Channel / antagonists & inhibitors; ERG1 Potassium Channel / chemistry; ERG1 Potassium Channel / metabolism; Humans
Source: Web Of Science
Added: August 6, 2018

2015 journal article

Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds

Toxicology and Applied Pharmacology, 284(2), 262–272.

co-author countries: Brazil 🇧🇷 Ukraine 🇺🇦 United States of America 🇺🇸
author keywords: Skin sensitization; QSAR; Virtual screening; Skin toxicants
MeSH headings : Databases, Factual; Dermatitis, Allergic Contact / etiology; Dermatitis, Allergic Contact / immunology; Hazardous Substances / poisoning; Humans; Models, Chemical; Models, Immunological; Quantitative Structure-Activity Relationship; Skin / drug effects; Skin / immunology; Software
Source: Crossref
Added: February 24, 2020

2015 journal article

Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization

Toxicology and Applied Pharmacology, 284(2), 273–280.

co-author countries: Brazil 🇧🇷 Ukraine 🇺🇦 United States of America 🇺🇸
author keywords: Skin sensitization; Skin permeability; QSAR; Virtual screening; Skin toxicants
MeSH headings : Computer Simulation; Databases, Factual; Dermatitis, Allergic Contact / etiology; Dermatitis, Allergic Contact / immunology; Dermatitis, Allergic Contact / metabolism; Hazardous Substances / poisoning; Humans; Models, Theoretical; Permeability; Quantitative Structure-Activity Relationship; Skin / drug effects; Skin / immunology; Skin / metabolism; Skin Absorption / physiology; Software
Source: Crossref
Added: February 24, 2020

2014 journal article

Chemical Basis of Interactions Between Engineered Nanoparticles and Biological Systems

Chemical Reviews, 114(15), 7740–7781.

co-author countries: China 🇨🇳 United States of America 🇺🇸
MeSH headings : Biological Transport; Cell Nucleus / drug effects; Cell Nucleus / metabolism; Cytoskeleton / drug effects; Cytoskeleton / metabolism; DNA / chemistry; DNA / metabolism; Humans; Ion Channels / antagonists & inhibitors; Ion Channels / chemistry; Mitochondria / drug effects; Mitochondria / metabolism; Nanoparticles / chemistry; Nanoparticles / metabolism; Nanoparticles / toxicity; Oxidative Stress / drug effects; Phospholipids / chemistry; Phospholipids / metabolism; Proteins / chemistry; Proteins / metabolism; Surface Properties
Source: Crossref
Added: August 28, 2020

2014 journal article

Clozapine-induced agranulocytosis is associated with rare HLA-DQB1 and HLA-B alleles

Nature Communications, 5(1).

By: J. Goldstein*, L. Fredrik Jarskog*, C. Hilliard*, A. Alfirevic*, L. Duncan*, D. Fourches*, H. Huang*, M. Lek* ...

co-author countries: Canada 🇨🇦 Germany 🇩🇪 Denmark 🇩🇰 United Kingdom of Great Britain and Northern Ireland 🇬🇧 Israel 🇮🇱 Sweden 🇸🇪 United States of America 🇺🇸
MeSH headings : Agranulocytosis / chemically induced; Agranulocytosis / genetics; Agranulocytosis / immunology; Alleles; Amino Acid Substitution; Antipsychotic Agents / adverse effects; Case-Control Studies; Clozapine / adverse effects; Exome; Gene Frequency; Genetic Predisposition to Disease; Genome-Wide Association Study; HLA-B Antigens / genetics; HLA-B Antigens / immunology; HLA-DQ beta-Chains / genetics; HLA-DQ beta-Chains / immunology; Heterozygote; Humans; Odds Ratio; Psychotic Disorders / drug therapy; Psychotic Disorders / genetics; Psychotic Disorders / immunology; Severity of Illness Index
Source: Crossref
Added: August 28, 2020

2014 journal article

Data Set Modelability by QSAR

Journal of Chemical Information and Modeling, 54(1), 1–4.

By: A. Golbraikh, E. Muratov*, D. Fourches* & A. Tropsha*

co-author countries: Ukraine 🇺🇦 United States of America 🇺🇸
MeSH headings : Computational Biology; Databases, Chemical / statistics & numerical data; Drug Design; Models, Chemical; Quantitative Structure-Activity Relationship
Source: Crossref
Added: August 28, 2020

2014 journal article

Expanding the scope of drug repurposing in pediatrics: The Children's Pharmacy Collaborative™

Drug Discovery Today, 19(11), 1696–1698.

By: J. Blatt*, S. Farag*, S. Corey*, Z. Sarrimanolis*, E. Muratov*, D. Fourches*, A. Tropsha*, W. Janzen*

co-author countries: United States of America 🇺🇸
MeSH headings : Child; Databases, Pharmaceutical; Drug Repositioning; Humans; Pediatrics
Source: Crossref
Added: August 28, 2020

2014 journal article

QSAR Modeling: Where Have You Been? Where Are You Going To?

Journal of Medicinal Chemistry, 57(12), 4977–5010.

By: A. Cherkasov*, E. Muratov*, D. Fourches*, A. Varnek*, I. Baskin*, M. Cronin*, J. Dearden*, P. Gramatica* ...

co-author countries: Canada 🇨🇦 Germany 🇩🇪 France 🇫🇷 United Kingdom of Great Britain and Northern Ireland 🇬🇧 Italy 🇮🇹 Russian Federation 🇷🇺 Ukraine 🇺🇦 United States of America 🇺🇸
MeSH headings : Antimicrobial Cationic Peptides / chemistry; Artificial Intelligence; Complex Mixtures / chemistry; Databases, Factual; Drug Design; History, 20th Century; History, 21st Century; Models, Molecular; Nanostructures / chemistry; Pharmacokinetics; Quantitative Structure-Activity Relationship; Quantum Theory; Toxicology / methods
Source: Crossref
Added: August 28, 2020

2013 journal article

Discovery of Novel Antimalarial Compounds Enabled by QSAR-Based Virtual Screening

Journal of Chemical Information and Modeling, 53(2), 475–492.

By: L. Zhang*, D. Fourches*, A. Sedykh*, H. Zhu*, A. Golbraikh, S. Ekins*, J. Clark*, M. Connelly* ...

co-author countries: United States of America 🇺🇸
MeSH headings : Antimalarials / chemistry; Antimalarials / pharmacology; Drug Discovery / methods; Humans; Malaria, Falciparum / drug therapy; Models, Biological; Plasmodium falciparum / drug effects; Quantitative Structure-Activity Relationship
Source: Crossref
Added: August 28, 2020

2013 journal article

Integrative Chemical–Biological Read-Across Approach for Chemical Hazard Classification

Chemical Research in Toxicology, 26(8), 1199–1208.

By: Y. Low*, A. Sedykh, D. Fourches*, A. Golbraikh, M. Whelan*, I. Rusyn, A. Tropsha

co-author countries: Italy 🇮🇹 United States of America 🇺🇸
MeSH headings : Animals; Anti-Bacterial Agents / chemistry; Anti-Bacterial Agents / toxicity; Anticonvulsants / chemistry; Anticonvulsants / toxicity; Bacteria / metabolism; Benzbromarone / chemistry; Benzbromarone / toxicity; Carbamazepine / chemistry; Carbamazepine / toxicity; Chloramphenicol / chemistry; Chloramphenicol / toxicity; Databases, Chemical; Gout Suppressants / chemistry; Gout Suppressants / toxicity; Hazardous Substances / classification; Hazardous Substances / toxicity; Liver / drug effects; Quantitative Structure-Activity Relationship; Rats; Transcriptome / drug effects
Source: Crossref
Added: August 28, 2020

2013 journal article

Predicting Binding Affinity of CSAR Ligands Using Both Structure-Based and Ligand-Based Approaches

Journal of Chemical Information and Modeling, 53(8), 1915–1922.

co-author countries: Ukraine 🇺🇦 United States of America 🇺🇸
MeSH headings : Databases, Pharmaceutical; Drug Discovery / methods; Ligands; Molecular Docking Simulation; Protein Binding; Quantitative Structure-Activity Relationship; Support Vector Machine
Source: Crossref
Added: August 28, 2020

2013 journal article

Using Graph Indices for the Analysis and Comparison of Chemical Datasets

Molecular Informatics, 32(9-10), 827–842.

By: D. Fourches* & A. Tropsha*

co-author countries: United States of America 🇺🇸
author keywords: Chemical dataset graph; Graph indices; QSAR; ADDAGRA
Source: Crossref
Added: August 28, 2020

2012 journal article

Human Intestinal Transporter Database: QSAR Modeling and Virtual Profiling of Drug Uptake, Efflux and Interactions

Pharmaceutical Research, 30(4), 996–1007.

By: A. Sedykh*, D. Fourches*, J. Duan*, O. Hucke*, M. Garneau*, H. Zhu*, P. Bonneau*, A. Tropsha*

co-author countries: Canada 🇨🇦 United States of America 🇺🇸
author keywords: ADMET; drug transport; efflux; membrane transport proteins; permeability
MeSH headings : Artificial Intelligence; Biological Transport, Active; Computer Simulation; Databases, Pharmaceutical; Databases, Protein; Humans; Intestinal Mucosa / metabolism; Membrane Transport Proteins / chemistry; Membrane Transport Proteins / metabolism; Models, Biological; Pharmaceutical Preparations / chemistry; Pharmaceutical Preparations / metabolism; Pharmacokinetics; Quantitative Structure-Activity Relationship
Source: Crossref
Added: January 21, 2021

2011 journal article

Predicting Drug-Induced Hepatotoxicity Using QSAR and Toxicogenomics Approaches

Chemical Research in Toxicology, 24(8), 1251–1262.

By: Y. Low*, T. Uehara*, Y. Minowa*, H. Yamada*, Y. Ohno*, T. Urushidani*, A. Sedykh*, E. Muratov* ...

co-author countries: Japan 🇯🇵 Ukraine 🇺🇦 United States of America 🇺🇸
MeSH headings : Animals; Chemical and Drug Induced Liver Injury / metabolism; Chemical and Drug Induced Liver Injury / pathology; Databases, Factual; Hepatocyte Nuclear Factor 4 / metabolism; Male; Models, Statistical; Quantitative Structure-Activity Relationship; Rats; Rats, Sprague-Dawley; Small Molecule Libraries / chemistry; Small Molecule Libraries / toxicity; Toxicogenetics
Source: Crossref
Added: August 28, 2020

2010 journal article

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

Journal of Chemical Information and Modeling, 50(12), 2094–2111.

By: I. Sushko*, S. Novotarskyi*, R. Körner*, A. Pandey*, A. Cherkasov*, J. Li*, P. Gramatica*, K. Hansen* ...

co-author countries: Canada 🇨🇦 Germany 🇩🇪 Italy 🇮🇹
MeSH headings : Benchmarking / methods; Classification / methods; Mutagenicity Tests / methods; Mutagenicity Tests / standards; Principal Component Analysis; Quantitative Structure-Activity Relationship
Source: Crossref
Added: August 28, 2020

2010 journal article

Cheminformatics Analysis of Assertions Mined from Literature That Describe Drug-Induced Liver Injury in Different Species

Chemical Research in Toxicology, 23(1), 171–183.

By: D. Fourches*, J. Barnes*, N. Day*, P. Bradley*, J. Reed* & A. Tropsha*

co-author countries: United States of America 🇺🇸
MeSH headings : Animals; Chemical and Drug Induced Liver Injury; Cluster Analysis; Databases, Factual; Humans; MEDLINE; Mice; Models, Chemical; Molecular Conformation; Quantitative Structure-Activity Relationship
Source: Crossref
Added: August 28, 2020

2010 journal article

Modeling Liver-Related Adverse Effects of Drugs UsingkNearest Neighbor Quantitative Structure−Activity Relationship Method

Chemical Research in Toxicology, 23(4), 724–732.

By: A. Rodgers*, H. Zhu*, D. Fourches*, I. Rusyn* & A. Tropsha*

co-author countries: United States of America 🇺🇸
MeSH headings : Algorithms; Chemical and Drug Induced Liver Injury / etiology; Databases, Factual; Drug-Related Side Effects and Adverse Reactions; Humans; Models, Biological; Models, Molecular; Quantitative Structure-Activity Relationship
Source: Crossref
Added: January 24, 2021

2010 journal article

Quantitative Nanostructure−Activity Relationship Modeling

ACS Nano, 4(10), 5703–5712.

By: D. Fourches*, D. Pu*, C. Tassa*, R. Weissleder*, S. Shaw*, R. Mumper*, A. Tropsha*

co-author countries: United States of America 🇺🇸
author keywords: nanoparticles; QSAR; cheminformatics; nanotoxicity; modeling
MeSH headings : Animals; Cell Line, Tumor; Humans; Metal Nanoparticles / chemistry; Microscopy, Atomic Force / methods; Models, Statistical; Models, Theoretical; Nanotechnology / methods; Oxides / chemistry; Quantitative Structure-Activity Relationship; Rats; Regression Analysis; Surface Properties; U937 Cells
Source: Crossref
Added: August 28, 2020

2010 journal article

Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research

Journal of Chemical Information and Modeling, 50(7), 1189–1204.

By: D. Fourches*, E. Muratov & A. Tropsha

MeSH headings : Animals; Models, Chemical; Molecular Structure; Organometallic Compounds / chemistry; Quantitative Structure-Activity Relationship
Source: Crossref
Added: August 28, 2020

2008 journal article

Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis

Journal of Chemical Information and Modeling, 48(4), 766–784.

By: H. Zhu*, A. Tropsha*, D. Fourches*, A. Varnek*, E. Papa*, P. Gramatica*, T. Öberg*, P. Dao*, A. Cherkasov*, I. Tetko*

co-author countries: Italy 🇮🇹 United States of America 🇺🇸
MeSH headings : Animals; Combinatorial Chemistry Techniques; Quantitative Structure-Activity Relationship; Tetrahymena pyriformis / drug effects; Toxicity Tests
Source: Crossref
Added: August 28, 2020

2008 journal article

Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection

Journal of Chemical Information and Modeling, 48(9), 1733–1746.

By: I. Tetko*, I. Sushko*, A. Pandey*, H. Zhu*, A. Tropsha*, E. Papa*, T. Öberg*, R. Todeschini*, D. Fourches*, A. Varnek*

co-author countries: Germany 🇩🇪 United States of America 🇺🇸
MeSH headings : Animals; Computer Simulation; Databases, Factual; Environmental Pollutants / chemistry; Environmental Pollutants / toxicity; Models, Biological; Models, Statistical; Normal Distribution; Predictive Value of Tests; Quantitative Structure-Activity Relationship; Reproducibility of Results; Tetrahymena pyriformis / drug effects; Toxicity Tests / standards
Source: Crossref
Added: August 28, 2020

2007 journal article

QSPR Modeling of the AmIII/EuIIISeparation Factor: How Far Can we Predict ?

Solvent Extraction and Ion Exchange, 25(1), 1–26.

By: A. Varnek, D. Fourches*, N. Sieffert, V. Solov'ev*, C. Hill* & M. Lecomte*

co-author countries: France 🇫🇷 Russian Federation 🇷🇺
author keywords: solvent extraction; Am/Eu separation factor; substructural molecular fragments; QSPR; polydentate nitrogen ligands; aqueous solubility; neural networks; clustering
Source: Crossref
Added: January 24, 2021

2007 journal article

Successful “In Silico” Design of New Efficient Uranyl Binders

Solvent Extraction and Ion Exchange, 25(4), 433–462.

By: A. Varnek*, D. Fourches*, V. Solov'ev*, O. Klimchuk*, A. Ouadi* & I. Billard*

co-author countries: France 🇫🇷 Russian Federation 🇷🇺 Ukraine 🇺🇦
author keywords: QSPR; ISIDA program; in silico design; solvent extraction; uranyl cation
Source: Crossref
Added: August 28, 2020

2006 journal article

Benchmarking of Linear and Nonlinear Approaches for Quantitative Structure−Property Relationship Studies of Metal Complexation with Ionophores

Journal of Chemical Information and Modeling, 46(2), 808–819.

By: I. Tetko*, V. Solov'ev*, A. Antonov*, X. Yao*, J. Doucet*, B. Fan*, F. Hoonakker*, D. Fourches* ...

co-author countries: Germany 🇩🇪 France 🇫🇷 Russian Federation 🇷🇺 Ukraine 🇺🇦
MeSH headings : Algorithms; Europium / chemistry; Ionophores / chemistry; Linear Models; Models, Theoretical; Nonlinear Dynamics; Organometallic Compounds / chemistry; Quantitative Structure-Activity Relationship; Silver / chemistry; Software Validation
Source: Crossref
Added: August 28, 2020

2005 journal article

Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures

Journal of Computer-Aided Molecular Design, 19(9-10), 693–703.

By: A. Varnek, D. Fourches*, F. Hoonakker & V. Solov’ev*

co-author countries: Russian Federation 🇷🇺
author keywords: chemical reactions; clustering; condensed graphs of reactions; exchange of information; hydrogen bonds; QSPR; similarity; solubility; substructural fragments
MeSH headings : Computer Simulation; Hydrogen Bonding; Macromolecular Substances; Models, Chemical; Molecular Structure; Quantitative Structure-Activity Relationship; Solubility; Thermodynamics; Water
Source: Crossref
Added: August 28, 2020

2004 journal article

“In Silico” Design of New Uranyl Extractants Based on Phosphoryl-Containing Podands:  QSPR Studies, Generation and Screening of Virtual Combinatorial Library, and Experimental Tests

Journal of Chemical Information and Computer Sciences, 44(4), 1365–1382.

By: A. Varnek*, D. Fourches*, V. Solov'e*, V. Baulin, A. Turanov, V. Karandashev, D. Fara*, A. Katritzky*

co-author countries: France 🇫🇷 Serbia 🇷🇸 Russian Federation 🇷🇺 United States of America 🇺🇸
Source: Crossref
Added: January 21, 2021