Works (63)

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 ...

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(234), 353–366.

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

Source: Web Of Science
Added: March 30, 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 & D. Fourches

Source: Web Of Science
Added: May 18, 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 ...

Source: Web Of Science
Added: July 6, 2020

2020 article

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

CHEMICAL SOCIETY REVIEWS, Vol. 49, pp. 3716–3716.

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

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, G. Williams & D. Fourches

Source: Web Of Science
Added: April 27, 2020

2019 article

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

EXPERT OPINION ON DRUG DISCOVERY.

By: D. Fourches & J. Ash

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, J. Wang, G. Van Den Driessche, Q. Chen, Y. Zhang, G. Chen, H. Li, J. Soto ...

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, B. Cook, S. Maleki, D. Fourches & M. Lila

Source: NC State University Libraries
Added: February 25, 2019

2019 journal article

Cheminformatics approach to exploring and modeling trait-associated metabolite profiles

JOURNAL OF CHEMINFORMATICS, 11.

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 ...

Source: Web Of Science
Added: July 1, 2019

2019 journal article

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

PLOS COMPUTATIONAL BIOLOGY, 15(2).

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

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, J. Ash, D. Fourches, C. Nicora, J. Wendler, T. Metz ...

Source: Web Of Science
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 & J. Feducia

Source: Web Of Science
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 & D. Fourches

Sources: NC State University Libraries, Crossref
Added: August 6, 2018

2018 journal article

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

JOURNAL OF CHEMINFORMATICS, 10.

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

Source: NC State University Libraries
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.

By: Y. Low, V. Alves, D. Fourches, A. Sedykh, C. Andrade, E. Muratov, I. Rusyn, A. Tropsha

Source: NC State University Libraries
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, J. Franzosa, K. Roell, M. Kuenemann, K. Houck, D. Reif, D. Fourches, S. Kullman

Sources: NC State University Libraries, Crossref
Added: August 6, 2018

2018 journal article

Exploring drug space with ChemMaps.com

BIOINFORMATICS, 34(21), 3773–3775.

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

Source: NC State University Libraries
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, P. Spears, P. Orndorff & D. Fourches

Sources: NC State University Libraries, Crossref
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, E. Muratov & A. Tropsha

Source: NC State University Libraries
Added: October 29, 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, G. Driessche, A. Valery, D. Fourches & H. Freeman

Source: NC State University Libraries
Added: December 3, 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, M. Kuenemann, G. Driessche, A. Williams, D. Fourches & H. Freeman

Source: NC State University Libraries
Added: August 6, 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 & D. Fourches

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

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

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

Bioinformatics, 33(23), 3816–3818.

By: A. Borrel & D. Fourches

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

2017 journal article

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

Chemical Science, 8(6), 4334–4339.

By: M. Kuenemann, M. Szymczyk, Y. Chen, N. Sultana, D. Hinks, H. Freeman, A. Williams, D. Fourches, N. Vinueza

Source: NC State University Libraries
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

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 ...

Source: NC State University Libraries
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.

By: D. Fourches, D. Pu, L. Li, H. Zhou, Q. Mu, G. Su, B. Yan, A. Tropsha

Source: NC State University Libraries
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, V. Kuz'min, V. Poroikov, A. Tropsha, M. Nicklaus

Source: NC State University Libraries
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.

By: V. Alves, S. Capuzzi, E. Muratov, R. Braga, T. Thornton, D. Fourches, J. Strickland, N. Kleinstreuer, C. Andrade, A. Tropsha

Source: NC State University Libraries
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, E. Muratov & A. Tropsha

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

2015 personal communication

Curation of chemogenomics data

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

Source: NC State University Libraries
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

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.

By: O. Isayev, D. Fourches, E. Muratov, C. Oses, K. Rasch, A. Tropsha, S. Curtarolo

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.

By: R. Braga, V. Alves, M. Silva, E. Muratov, D. Fourches, L. Liao, A. Tropsha, C. Andrade

Source: NC State University Libraries
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.

By: V. Alves, E. Muratov, D. Fourches, J. Strickland, N. Kleinstreuer, C. Andrade, A. Tropsha

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.

By: V. Alves, E. Muratov, D. Fourches, J. Strickland, N. Kleinstreuer, C. Andrade, A. Tropsha

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.

By: Q. Mu, G. Jiang, L. Chen, H. Zhou, D. Fourches, A. Tropsha, B. Yan

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 ...

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

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

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 ...

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 ...

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

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.

By: D. Fourches, E. Muratov, F. Ding, N. Dokholyan & A. Tropsha

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

Source: Crossref
Added: August 28, 2020

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 ...

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 ...

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

Source: Crossref
Added: August 28, 2020

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

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

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

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

Source: Crossref
Added: August 28, 2020

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

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 ...

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

Source: Crossref
Added: August 28, 2020