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POSIT: Flexible Shape-Guided Docking For Pose Prediction

Journal of chemical information and modeling, 2015-08, Vol.55 (8), p.1771-1780

2015

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Molecular Shape and Medicinal Chemistry: A Perspective

Journal of medicinal chemistry, 2010-05, Vol.53 (10), p.3862-3886

2010

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Large-Scale Application of High-Throughput Molecular Mechanics with Poisson−Boltzmann Surface Area for Routine Physics-Based Scoring of Protein−Ligand Complexes

Journal of medicinal chemistry, 2009-05, Vol.52 (10), p.3159-3165

2009

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Cheminformatic Tools for Medicinal Chemists

Journal of medicinal chemistry, 2010-07, Vol.53 (13), p.4830-4841

2010

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Healthy skepticism: assessing realistic model performance

Drug discovery today, 2009-04, Vol.14 (7), p.420-427

2009

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A Unified, Probabilistic Framework for Structure- and Ligand-Based Virtual Screening

Journal of medicinal chemistry, 2011-03, Vol.54 (5), p.1223-1232

2011

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Synthesis and Evaluation of Benzothiazole-Based Analogues as Novel, Potent, and Selective Fatty Acid Amide Hydrolase Inhibitors

Journal of medicinal chemistry, 2009-01, Vol.52 (1), p.170-180

2009

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Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping

Journal of Chemical Information and Modeling, 2008-05, Vol.48 (5), p.941-948

2008

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High-Throughput Calculation of Protein−Ligand Binding Affinities: Modification and Adaptation of the MM-PBSA Protocol to Enterprise Grid Computing

Journal of chemical information and modeling, 2006-05, Vol.46 (3), p.999-1005

2006

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Rapid Estimation of Relative Protein−Ligand Binding Affinities Using a High-Throughput Version of MM-PBSA

Journal of chemical information and modeling, 2007-07, Vol.47 (4), p.1493-1503

2007

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X-ray and NMR structure of human Bcl-xL, an inhibitor of programmed cell death

Nature (London), 1996-05, Vol.381 (6580), p.335-341

1996

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The Use of Three-Dimensional Shape and Electrostatic Similarity Searching in the Identification of a Melanin-Concentrating Hormone Receptor 1 Antagonist

Chemical biology & drug design, 2006-02, Vol.67 (2), p.174-176

2006

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Crystal Structure of the Biphenyl-Cleaving Extradiol Dioxygenase from a PCB-Degrading Pseudomonad

Science (American Association for the Advancement of Science), 1995-11, Vol.270 (5238), p.976-980

1995

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Frozen out: molecular modeling in the age of cryocrystallography

Journal of computer-aided molecular design, 2012, Vol.26 (1), p.91-92

2012

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ALOHA: a novel probability fusion approach for scoring multi-parameter drug-likeness during the lead optimization stage of drug discovery

Journal of computer-aided molecular design, 2013-09, Vol.27 (9), p.771-782

2013

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Corrections to Large-Scale Application of High-Throughput Molecular Mechanics with Poisson−Boltzmann Surface Area for Routine Physics-Based Scoring of Protein−Ligand Complexes

Journal of medicinal chemistry, 2009-07, Vol.52 (14), p.4549-4549

2009

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Crystal Structures of Human Adenosine Kinase Inhibitor Complexes Reveal Two Distinct Binding Modes

Journal of medicinal chemistry, 2006-11, Vol.49 (23), p.6726-6731

2006

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NMR-Driven Discovery of Benzoylanthranilic Acid Inhibitors of Far Upstream Element Binding Protein Binding to the Human Oncogene c-myc Promoter

Journal of medicinal chemistry, 2004-09, Vol.47 (20), p.4851-4857

2004

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4-Amino-5-aryl-6-arylethynylpyrimidines: Structure–activity relationships of non-nucleoside adenosine kinase inhibitors

Bioorganic & medicinal chemistry, 2007-02, Vol.15 (4), p.1586-1605

2007

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Crystal Structure of ErmC‘, an rRNA Methyltransferase Which Mediates Antibiotic Resistance in Bacteria

Biochemistry (Easton), 1998-05, Vol.37 (20), p.7103-7112

1998

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Novel and selective imidazole-containing biphenyl inhibitors of protein farnesyltransferase

Bioorganic & medicinal chemistry letters, 2003-04, Vol.13 (7), p.1367-1371

2003

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The three-dimensional structures of antagonistic and agonistic forms of the glucocorticoid receptor ligand-binding domain: RU-486 induces a transconformation that leads to active antagonism

The Journal of biological chemistry, 2003-06, Vol.278 (25), p.22748-22754

2003

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A highly potent and selective farnesyltransferase inhibitor ABT-100 in preclinical studies

Anti-cancer drugs, 2005-11, Vol.16 (10), p.1059-1069

2005

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Bcl-x(L) forms an ion channel in synthetic lipid membranes

Nature (London), 1997-01, Vol.385 (6614), p.353-357

1997

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Identification of a novel regulatory domain in Bcl-X(L) and Bcl-2

The EMBO journal, 1997-03, Vol.16 (5), p.968-977

1997

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POSIT: Flexible Shape-Guided Docking For Pose Prediction

Molecular Shape and Medicinal Chemistry: A Perspective

Large-Scale Application of High-Throughput Molecular Mechanics with Poisson−Boltzmann Surface Area for Routine Physics-Based Scoring of Protein−Ligand Complexes

Cheminformatic Tools for Medicinal Chemists

Healthy skepticism: assessing realistic model performance

A Unified, Probabilistic Framework for Structure- and Ligand-Based Virtual Screening

Synthesis and Evaluation of Benzothiazole-Based Analogues as Novel, Potent, and Selective Fatty Acid Amide Hydrolase Inhibitors

Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping

High-Throughput Calculation of Protein−Ligand Binding Affinities: Modification and Adaptation of the MM-PBSA Protocol to Enterprise Grid Computing

Rapid Estimation of Relative Protein−Ligand Binding Affinities Using a High-Throughput Version of MM-PBSA

X-ray and NMR structure of human Bcl-xL, an inhibitor of programmed cell death

The Use of Three-Dimensional Shape and Electrostatic Similarity Searching in the Identification of a Melanin-Concentrating Hormone Receptor 1 Antagonist

Crystal Structure of the Biphenyl-Cleaving Extradiol Dioxygenase from a PCB-Degrading Pseudomonad

Frozen out: molecular modeling in the age of cryocrystallography

ALOHA: a novel probability fusion approach for scoring multi-parameter drug-likeness during the lead optimization stage of drug discovery

Corrections to Large-Scale Application of High-Throughput Molecular Mechanics with Poisson−Boltzmann Surface Area for Routine Physics-Based Scoring of Protein−Ligand Complexes

Crystal Structures of Human Adenosine Kinase Inhibitor Complexes Reveal Two Distinct Binding Modes

NMR-Driven Discovery of Benzoylanthranilic Acid Inhibitors of Far Upstream Element Binding Protein Binding to the Human Oncogene c-myc Promoter

4-Amino-5-aryl-6-arylethynylpyrimidines: Structure–activity relationships of non-nucleoside adenosine kinase inhibitors

Crystal Structure of ErmC‘, an rRNA Methyltransferase Which Mediates Antibiotic Resistance in Bacteria

Novel and selective imidazole-containing biphenyl inhibitors of protein farnesyltransferase

The three-dimensional structures of antagonistic and agonistic forms of the glucocorticoid receptor ligand-binding domain: RU-486 induces a transconformation that leads to active antagonism

A highly potent and selective farnesyltransferase inhibitor ABT-100 in preclinical studies

Bcl-x(L) forms an ion channel in synthetic lipid membranes

Identification of a novel regulatory domain in Bcl-X(L) and Bcl-2

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