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mmpdb: An Open-Source Matched Molecular Pair Platform for Large Multiproperty Data Sets

Journal of chemical information and modeling, 2018-05, Vol.58 (5), p.902-910

2018

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The Playbooks of Medicinal Chemistry Design Moves

Journal of chemical information and modeling, 2021-02, Vol.61 (2), p.729-742

2021

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Torsion Library Reloaded: A New Version of Expert-Derived SMARTS Rules for Assessing Conformations of Small Molecules

Journal of chemical information and modeling, 2016-01, Vol.56 (1), p.1-5

2016

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Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors

Journal of medicinal chemistry, 2017-03, Vol.60 (6), p.2485-2497

2017

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Interactive and Versatile Navigation of Structural Databases

Journal of medicinal chemistry, 2016-05, Vol.59 (9), p.4257-4266

2016

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New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching

Journal of chemical information and modeling, 2006-03, Vol.46 (2), p.462-470

2006

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Quantifying the Relationships among Drug Classes

Journal of chemical information and computer sciences, 2008-04, Vol.48 (4), p.755-765

2008

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Predicting new molecular targets for known drugs

Nature (London), 2009-11, Vol.462 (7270), p.175-181

2009

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CONFECT: Conformations from an Expert Collection of Torsion Patterns

ChemMedChem, 2013-10, Vol.8 (10), p.1690-1700

2013

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Quantifying biogenic bias in screening libraries

Nature chemical biology, 2009-07, Vol.5 (7), p.479-483

2009

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Identifying mechanism-of-action targets for drugs and probes

Proceedings of the National Academy of Sciences - PNAS, 2012-07, Vol.109 (28), p.11178-11183

2012

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Learning Medicinal Chemistry Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) Rules from Cross-Company Matched Molecular Pairs Analysis (MMPA)

Journal of medicinal chemistry, 2018-04, Vol.61 (8), p.3277

2018

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Off-target networks derived from ligand set similarity

Methods in molecular biology (Clifton, N.J.), 2009-01, Vol.575, p.195

2009

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A Real-World Perspective on Molecular Design: Miniperspective

Journal of medicinal chemistry, 2016-05, Vol.59 (9), p.4087-4102

2016

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Enhancing the Effectiveness of Similarity-Based Virtual Screening Using Nearest-Neighbor Information

Journal of medicinal chemistry, 2005-11, Vol.48 (22), p.7049-7054

2005

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Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures

Journal of Chemical Information and Computer Sciences, 2004-05, Vol.44 (3), p.1177-1185

2004

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A Real-World Perspective on Molecular Design

Journal of medicinal chemistry, 2016-05, Vol.59 (9), p.4087-4102

2016

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Synthesis, Characterization, and in vivo Evaluation of a Novel Potent Autotaxin-Inhibitor

Frontiers in pharmacology, 2022-01, Vol.12, p.699535-699535

2022

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Can we discover pharmacological promiscuity early in the drug discovery process?

Drug discovery today, 2012-04, Vol.17 (7-8), p.325-335

2012

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Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures

Organic & biomolecular chemistry, 2004-11, Vol.2 (22), p.3256-3266

2004

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Enhancing the Effectiveness of Fingerprint-Based Virtual Screening: Use of Turbo Similarity Searching and of Fragment Frequencies of Occurrence

Pattern Recognition in Bioinformatics, p.404-414

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Turbo similarity searching: Effect of fingerprint and dataset on virtual-screening performance

Statistical analysis and data mining, 2009-08, Vol.2 (2), p.103-114

2009

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Inside Cover: CONFECT: Conformations from an Expert Collection of Torsion Patterns (ChemMedChem 10/2013)

ChemMedChem, 2013-10, Vol.8 (10), p.1574-1574

2013

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Ligand-based virtual screening using binary kernel discrimination

Molecular simulation, 2005-07, Vol.31 (8), p.597-604

2005

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Compariosn of fingerprint-based methods for virtural screening using multiple bioactive reference structures

Journal of chemical information and modeling, 2004-05, Vol.44 (3), p.1177

2004

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mmpdb: An Open-Source Matched Molecular Pair Platform for Large Multiproperty Data Sets

The Playbooks of Medicinal Chemistry Design Moves

Torsion Library Reloaded: A New Version of Expert-Derived SMARTS Rules for Assessing Conformations of Small Molecules

Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors

Interactive and Versatile Navigation of Structural Databases

New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching

Quantifying the Relationships among Drug Classes

Predicting new molecular targets for known drugs

CONFECT: Conformations from an Expert Collection of Torsion Patterns

Quantifying biogenic bias in screening libraries

Identifying mechanism-of-action targets for drugs and probes

Learning Medicinal Chemistry Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) Rules from Cross-Company Matched Molecular Pairs Analysis (MMPA)

Off-target networks derived from ligand set similarity

A Real-World Perspective on Molecular Design: Miniperspective

Enhancing the Effectiveness of Similarity-Based Virtual Screening Using Nearest-Neighbor Information

Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures

A Real-World Perspective on Molecular Design

Synthesis, Characterization, and in vivo Evaluation of a Novel Potent Autotaxin-Inhibitor

Can we discover pharmacological promiscuity early in the drug discovery process?

Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures

Enhancing the Effectiveness of Fingerprint-Based Virtual Screening: Use of Turbo Similarity Searching and of Fragment Frequencies of Occurrence

Turbo similarity searching: Effect of fingerprint and dataset on virtual-screening performance

Inside Cover: CONFECT: Conformations from an Expert Collection of Torsion Patterns (ChemMedChem 10/2013)

Ligand-based virtual screening using binary kernel discrimination

Compariosn of fingerprint-based methods for virtural screening using multiple bioactive reference structures

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