Works (85)

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.

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* ...

Source: Web Of Science
Added: June 28, 2021

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

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, K. Tanaka*, S. Nakayama*, D. Triki, X. Li n, M. Igarashi*, T. Tanikawa*, M. Ishizuka*

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, A. Borrel & D. Fourches

Sources: Web Of Science, ORCID
Added: August 24, 2020

2020 article

Cheminformatics Analysis of Fluoroquinolones and Their Inhibition Potency Against Four Pathogens

MOLECULAR INFORMATICS.

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

Source: Web Of Science
Added: December 21, 2020

2020 journal article

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

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

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. Geerts*, P. Delputte*, D. Fourches & P. Cos*

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 & D. Fourches

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, C. Shanahan n, G. Driessche n, D. Fourches, R. Carbonell, C. Hall, S. Menegatti

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.

Source: Web Of Science
Added: September 14, 2020

2020 review

QSAR without borders

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

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.

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

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, P. Zin, J. Ash, D. Reif, D. Fourches & E. Baker

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, A. Soshilov*, J. Hsieh*, M. La Merrill*, M. Smith*, K. Durkin*

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

Sources: Web Of Science, ORCID
Added: January 4, 2021

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 n, S. Maleki*, D. Fourches & M. Lila

Sources: NC State University Libraries, ORCID
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

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).

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* ...

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 & J. Feducia

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 & 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(1).

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

Sources: NC State University Libraries, 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.

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

Sources: NC State University Libraries, Crossref, ORCID
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 n, 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 1. Database Development and Analysis

ACS Sustainable Chemistry & Engineering, 6(2), 2344–2352.

Sources: NC State University Libraries, 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, G. Driessche n, A. Valery n, D. Fourches & H. Freeman

Sources: NC State University Libraries, 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 & D. Fourches

Source: NC State University Libraries
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

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.

Source: Crossref
Added: January 28, 2021

2017 journal article

Reaction: Molecular Modeling for Novel Antibacterials

Chem, 3(1), 13–14.

By: D. Fourches

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 & 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.

Sources: NC State University Libraries, 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*

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.

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.

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.

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 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*, S. Romanov*, N. Sepetov* ...

Source: Crossref
Added: January 21, 2021

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.

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.

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.

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.

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.

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.

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

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*

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* ...

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

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*

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*

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.

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

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*

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*

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

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*

Source: Crossref
Added: January 21, 2021