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Development of Quantitative Structure−Binding Affinity Relationship Models Based on Novel Geometrical Chemical Descriptors of the Protein−Ligand Interfaces

Journal of medicinal chemistry, 2006-05, Vol.49 (9), p.2713-2724

2006

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Application of Validated QSAR Models of D 1 Dopaminergic Antagonists for Database Mining

Journal of medicinal chemistry, 2005-11, Vol.48 (23), p.7322-7332

2005

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Application of Predictive QSAR Models to Database Mining: Identification and Experimental Validation of Novel Anticonvulsant Compounds

Journal of medicinal chemistry, 2004-04, Vol.47 (9), p.2356-2364

2004

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Quantitative Structure−Activity Relationship Analysis of Functionalized Amino Acid Anticonvulsant Agents Using k Nearest Neighbor and Simulated Annealing PLS Methods

Journal of medicinal chemistry, 2002-06, Vol.45 (13), p.2811-2823

2002

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Antitumor Agents. 213. † Modeling of Epipodophyllotoxin Derivatives Using Variable Selection k Nearest Neighbor QSAR Method

Journal of medicinal chemistry, 2002-05, Vol.45 (11), p.2294-2309

2002

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Antitumor Agents. 199. † Three-Dimensional Quantitative Structure−Activity Relationship Study of the Colchicine Binding Site Ligands Using Comparative Molecular Field Analysis

Journal of medicinal chemistry, 2000-01, Vol.43 (2), p.167-176

2000

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Quantitative Structure−Activity Relationship Modeling of Dopamine D 1 Antagonists Using Comparative Molecular Field Analysis, Genetic Algorithms−Partial Least-Squares, and K Nearest Neighbor Methods

Journal of medicinal chemistry, 1999-08, Vol.42 (17), p.3217-3226

1999

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Structure-Based Alignment and Comparative Molecular Field Analysis of Acetylcholinesterase Inhibitors

Journal of medicinal chemistry, 1996-12, Vol.39 (26), p.5064-5071

1996

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Synthesis, Evaluation, and Comparative Molecular Field Analysis of 1-Phenyl-3-amino-1,2,3,4-tetrahydronaphthalenes as Ligands for Histamine H 1 Receptors

Journal of medicinal chemistry, 1999-08, Vol.42 (16), p.3041-3054

1999

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Relative binding free energies of peptide inhibitors of HIV-1 protease: the influence of the active site protonation state

Journal of medicinal chemistry, 1995-01, Vol.38 (1), p.42-48

1995

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Conformational Analysis of D 1 Dopamine Receptor Agonists: Pharmacophore Assessment and Receptor Mapping

Journal of medicinal chemistry, 1996-01, Vol.39 (1), p.285-296

1996

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Best Practices for QSAR Model Development, Validation, and Exploitation

Molecular informatics, 2010-07, Vol.29 (6-7), p.476-488

Tropsha, Alexander

2010

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Data Mining Meets Machine Learning: A Novel ANN‐based Multi‐body Interaction Docking Scoring Function (MBI‐score) Based on Utilizing Frequent Geometric and Chemical Patterns of Interfacial Atoms in Native Protein‐ligand Complexes

Molecular informatics, 2022-08, Vol.41 (8), p.e2100248-n/a

2022

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Recent progress on cheminformatics approaches to epigenetic drug discovery

Drug discovery today, 2020-12, Vol.25 (12), p.2268-2276

2020

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

Molecular informatics, 2015-10, Vol.34 (10), p.698-701

2015

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Using Graph Indices for the Analysis and Comparison of Chemical Datasets

Molecular informatics, 2013-10, Vol.32 (9-10), p.827-842

2013

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Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future Development

Molecular informatics, 2017-03, Vol.36 (3), p.n/a

2017

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Prediction of binding affinity and efficacy of thyroid hormone receptor ligands using QSAR and structure-based modeling methods

Toxicology and applied pharmacology, 2014-10, Vol.280 (1), p.177-189

2014

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HIt Discovery using docking ENriched by GEnerative Modeling (HIDDEN GEM): A novel computational workflow for accelerated virtual screening of ultra‐large chemical libraries

Molecular informatics, 2024-01, Vol.43 (1), p.e202300207-n/a

2024

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Lies and Liabilities: Computational Assessment of High-Throughput Screening Hits to Identify Artifact Compounds

Journal of medicinal chemistry, 2023-09, Vol.66 (18), p.12828-12839

2023

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Synthesis and Structure–Activity Relationships of DCLK1 Kinase Inhibitors Based on a 5,11-Dihydro‑6H‑benzo[e]pyrimido[5,4‑b][1,4]diazepin-6-one Scaffold

Journal of medicinal chemistry, 2020-07, Vol.63 (14), p.7817-7826

2020

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Integrative approaches for predicting in vivo effects of chemicals from their structural descriptors and the results of short-term biological assays

Current topics in medicinal chemistry, 2014-01, Vol.14 (11), p.1356

2014

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Defining clinical outcome pathways

Drug discovery today, 2022-06, Vol.27 (6), p.1671-1678

2022

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The Development of Novel Chemical Fragment-Based Descriptors Using Frequent Common Subgraph Mining Approach and Their Application in QSAR Modeling

Molecular informatics, 2014-03, Vol.33 (3), p.201-215

2014

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Integrated approach to elucidate metal-implant related adverse outcome pathways

Regulatory toxicology and pharmacology, 2022-12, Vol.136, p.105277-105277, Article 105277

2022

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Development of Quantitative Structure−Binding Affinity Relationship Models Based on Novel Geometrical Chemical Descriptors of the Protein−Ligand Interfaces

Application of Validated QSAR Models of D 1 Dopaminergic Antagonists for Database Mining

Application of Predictive QSAR Models to Database Mining: Identification and Experimental Validation of Novel Anticonvulsant Compounds

Quantitative Structure−Activity Relationship Analysis of Functionalized Amino Acid Anticonvulsant Agents Using k Nearest Neighbor and Simulated Annealing PLS Methods

Antitumor Agents. 213. † Modeling of Epipodophyllotoxin Derivatives Using Variable Selection k Nearest Neighbor QSAR Method

Antitumor Agents. 199. † Three-Dimensional Quantitative Structure−Activity Relationship Study of the Colchicine Binding Site Ligands Using Comparative Molecular Field Analysis

Quantitative Structure−Activity Relationship Modeling of Dopamine D 1 Antagonists Using Comparative Molecular Field Analysis, Genetic Algorithms−Partial Least-Squares, and K Nearest Neighbor Methods

Structure-Based Alignment and Comparative Molecular Field Analysis of Acetylcholinesterase Inhibitors

Synthesis, Evaluation, and Comparative Molecular Field Analysis of 1-Phenyl-3-amino-1,2,3,4-tetrahydronaphthalenes as Ligands for Histamine H 1 Receptors

Relative binding free energies of peptide inhibitors of HIV-1 protease: the influence of the active site protonation state

Conformational Analysis of D 1 Dopamine Receptor Agonists: Pharmacophore Assessment and Receptor Mapping

Best Practices for QSAR Model Development, Validation, and Exploitation

Data Mining Meets Machine Learning: A Novel ANN‐based Multi‐body Interaction Docking Scoring Function (MBI‐score) Based on Utilizing Frequent Geometric and Chemical Patterns of Interfacial Atoms in Native Protein‐ligand Complexes

Recent progress on cheminformatics approaches to epigenetic drug discovery

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

Using Graph Indices for the Analysis and Comparison of Chemical Datasets

Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future Development

Prediction of binding affinity and efficacy of thyroid hormone receptor ligands using QSAR and structure-based modeling methods

HIt Discovery using docking ENriched by GEnerative Modeling (HIDDEN GEM): A novel computational workflow for accelerated virtual screening of ultra‐large chemical libraries

Lies and Liabilities: Computational Assessment of High-Throughput Screening Hits to Identify Artifact Compounds

Synthesis and Structure–Activity Relationships of DCLK1 Kinase Inhibitors Based on a 5,11-Dihydro‑6H‑benzo[e]pyrimido[5,4‑b][1,4]diazepin-6-one Scaffold

Integrative approaches for predicting in vivo effects of chemicals from their structural descriptors and the results of short-term biological assays

Defining clinical outcome pathways

The Development of Novel Chemical Fragment-Based Descriptors Using Frequent Common Subgraph Mining Approach and Their Application in QSAR Modeling

Integrated approach to elucidate metal-implant related adverse outcome pathways

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