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Prediction of Aqueous Solubility, Vapor Pressure and Critical Micelle Concentration for Aquatic Partitioning of Perfluorinated Chemicals

Environmental science & technology, 2011-10, Vol.45 (19), p.8120-8128

2011

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Opportunities and challenges using artificial intelligence in ADME/Tox

Nature materials, 2019-05, Vol.18 (5), p.418-422

2019

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A sphingosine 1-phosphate receptor 2 selective allosteric agonist

Bioorganic & medicinal chemistry, 2013-09, Vol.21 (17), p.5373-5382

2013

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Novel Selective Allosteric and Bitopic Ligands for the S1P3 Receptor

ACS chemical biology, 2012-12, Vol.7 (12), p.1975-1983

2012

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Corrigendum: Are Mechanistic and Statistical QSAR Approaches Really Different? MLR Studies on 158 Cycloalkyl-Pyranones

Molecular informatics, 2013-03, Vol.32 (3), p.313-313

2013

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Are Mechanistic and Statistical QSAR Approaches Really Different? MLR Studies on 158 Cycloalkyl-Pyranones

Molecular informatics, 2010-07, Vol.29 (6-7), p.511-522

2010

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From SAR to comparative QSAR: role of hydrophobicity in the design of 4-hydroxy-5,6-dihydropyran-2-ones HIV-1 protease inhibitors

Bioorganic & medicinal chemistry, 2005-06, Vol.13 (12), p.4078-4084

2005

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Comparative QSAR as a Cheminformatics Tool in the Design of Dihydro- Pyranone Based HIV-1 Protease Inhibitors

Current computer-aided drug design, 2008-12, Vol.4 (4), p.283-310

2008

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The activities of drug inactive ingredients on biological targets

Science (American Association for the Advancement of Science), 2020-07, Vol.369 (6502), p.403-413

2020

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Oral LD50 toxicity modeling and prediction of per- and polyfluorinated chemicals on rat and mouse

Molecular diversity, 2011-05, Vol.15 (2), p.467-476

2011

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Per- and Polyfluoro Toxicity (LC50 Inhalation) Study in Rat and Mouse Using QSAR Modeling

Chemical research in toxicology, 2010-03, Vol.23 (3), p.528-539

2010

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Correction to Prediction of Aqueous Solubility, Vapor Pressure and Critical Micelle Concentration for Aquatic Partitioning of Perfluorinated Chemicals

Environmental science & technology, 2012-01, Vol.46 (1), p.566-566

2012

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A QSAR study of HIV protease inhibitors using theoretical descriptors

Current computer-aided drug design, 2010-12, Vol.6 (4), p.269-282

2010

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Divergent allosteric control of the IRE1α endoribonuclease using kinase inhibitors

Nature chemical biology, 2012-12, Vol.8 (12), p.982-989

2012

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Evaluation of TOPKAT, Toxtree, and Derek Nexus in Silico Models for Ocular Irritation and Development of a Knowledge-Based Framework To Improve the Prediction of Severe Irritation

Chemical research in toxicology, 2016-05, Vol.29 (5), p.810-822

2016

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Evaluation of OASIS QSAR Models Using ToxCast™ in Vitro Estrogen and Androgen Receptor Binding Data and Application in an Integrated Endocrine Screening Approach

Environmental health perspectives, 2016-09, Vol.124 (9), p.1453-1461

2016

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Alternative approaches for identifying acute systemic toxicity: Moving from research to regulatory testing

Toxicology in vitro, 2017-06, Vol.41, p.245-259

2017

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GPCR ontology: development and application of a G protein-coupled receptor pharmacology knowledge framework

Bioinformatics, 2013-12, Vol.29 (24), p.3211-3219

2013

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Novel selective allosteric and bitopic ligands for the S1P(3) receptor

ACS chemical biology, 2012-12, Vol.7 (12), p.1975

2012

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Acute Toxicity Prediction in Multiple Species by Leveraging Mechanistic ToxCast Mitochondrial Inhibition Data and Simulation of Oral Bioavailability

Toxicological sciences, 2015-10, Vol.147 (2), p.386-396

2015

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Oral LD^sub 50^ toxicity modeling and prediction of per- and polyfluorinated chemicals on rat and mouse

Molecular diversity, 2011-05, Vol.15 (2), p.467

2011

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Possible allosteric interactions of monoindazole-substituted P2 cyclic urea analogues with wild-type and mutant HIV-1 protease

Journal of computer-aided molecular design, 2008-10, Vol.22 (10), p.737-745

2008

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Abstract 1142: Discovery of FMC-376 a novel orally bioavailable inhibitor of activated KRASG12C

Cancer research (Chicago, Ill.), 2023-04, Vol.83 (7_Supplement), p.1142-1142

2023

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A mechanistic study of 3-aminoindazole cyclic urea HIV-1 protease inhibitors using comparative QSAR

Bioorganic & medicinal chemistry, 2004-11, Vol.12 (22), p.5819-5831

2004

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Prediction of Aqueous Solubility, Vapor Pressure and Critical Micelle Concentration for Aquatic Partitioning of Perfluorinated Chemicals

Opportunities and challenges using artificial intelligence in ADME/Tox

A sphingosine 1-phosphate receptor 2 selective allosteric agonist

Novel Selective Allosteric and Bitopic Ligands for the S1P3 Receptor

Corrigendum: Are Mechanistic and Statistical QSAR Approaches Really Different? MLR Studies on 158 Cycloalkyl-Pyranones

Are Mechanistic and Statistical QSAR Approaches Really Different? MLR Studies on 158 Cycloalkyl-Pyranones

From SAR to comparative QSAR: role of hydrophobicity in the design of 4-hydroxy-5,6-dihydropyran-2-ones HIV-1 protease inhibitors

Comparative QSAR as a Cheminformatics Tool in the Design of Dihydro- Pyranone Based HIV-1 Protease Inhibitors

The activities of drug inactive ingredients on biological targets

Oral LD50 toxicity modeling and prediction of per- and polyfluorinated chemicals on rat and mouse

Allosteric Inhibition of the IRE1α RNase Preserves Cell Viability and Function during Endoplasmic Reticulum Stress

Per- and Polyfluoro Toxicity (LC50 Inhalation) Study in Rat and Mouse Using QSAR Modeling

Correction to Prediction of Aqueous Solubility, Vapor Pressure and Critical Micelle Concentration for Aquatic Partitioning of Perfluorinated Chemicals

A QSAR study of HIV protease inhibitors using theoretical descriptors

Divergent allosteric control of the IRE1α endoribonuclease using kinase inhibitors

Evaluation of TOPKAT, Toxtree, and Derek Nexus in Silico Models for Ocular Irritation and Development of a Knowledge-Based Framework To Improve the Prediction of Severe Irritation

Evaluation of OASIS QSAR Models Using ToxCast™ in Vitro Estrogen and Androgen Receptor Binding Data and Application in an Integrated Endocrine Screening Approach

Alternative approaches for identifying acute systemic toxicity: Moving from research to regulatory testing

GPCR ontology: development and application of a G protein-coupled receptor pharmacology knowledge framework

Novel selective allosteric and bitopic ligands for the S1P(3) receptor

Acute Toxicity Prediction in Multiple Species by Leveraging Mechanistic ToxCast Mitochondrial Inhibition Data and Simulation of Oral Bioavailability

Oral LD^sub 50^ toxicity modeling and prediction of per- and polyfluorinated chemicals on rat and mouse

Possible allosteric interactions of monoindazole-substituted P2 cyclic urea analogues with wild-type and mutant HIV-1 protease

Abstract 1142: Discovery of FMC-376 a novel orally bioavailable inhibitor of activated KRASG12C

A mechanistic study of 3-aminoindazole cyclic urea HIV-1 protease inhibitors using comparative QSAR

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