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Comparison of Topological, Shape, and Docking Methods in Virtual Screening

Journal of chemical information and modeling, 2007-07, Vol.47 (4), p.1504-1519

2007

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A Structural Basis for Drug-Induced Long QT Syndrome

Proceedings of the National Academy of Sciences - PNAS, 2000-10, Vol.97 (22), p.12329-12333

2000

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Molecular Transformations as a Way of Finding and Exploiting Consistent Local QSAR

Journal of chemical information and modeling, 2006-01, Vol.46 (1), p.180-192

2006

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BioChemUDM: a unified data model for compounds and assays

Pure and applied chemistry, 2022-06, Vol.94 (6), p.737-744

2022

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Prediction Accuracy of Production ADMET Models as a Function of Version: Activity Cliffs Rule

Journal of chemical information and modeling, 2022-07, Vol.62 (14), p.3275-3280

2022

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Molecular Determinants of Voltage-dependent Human Ether-a-Go-Go Related Gene (HERG) K+ Channel Block

The Journal of biological chemistry, 2002-06, Vol.277 (26), p.23587-23595

2002

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Molecular Determinants of KCNQ1 Channel Block by a Benzodiazepine

Molecular pharmacology, 2003-07, Vol.64 (1), p.70-77

2003

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3-Aryl-5-phenoxymethyl-1,3-oxazolidin-2-ones as positive allosteric modulators of mGluR2 for the treatment of schizophrenia: Hit-to-lead efforts

Bioorganic & medicinal chemistry letters, 2010-05, Vol.20 (10), p.3129-3133

2010

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Absolute configuration assignment of (+)‐fluralaner using vibrational circular dichroism

Chirality (New York, N.Y.), 2017-12, Vol.29 (12), p.854-864

2017

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Iterative Focused Screening with Biological Fingerprints Identifies Selective Asc‑1 Inhibitors Distinct from Traditional High Throughput Screening

ACS chemical biology, 2017-02, Vol.12 (2), p.519-527

2017

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Nonpeptidal P2 Ligands for HIV Protease Inhibitors: Structure-Based Design, Synthesis, and Biological Evaluation

Journal of medicinal chemistry, 1996-08, Vol.39 (17), p.3278-3290

1996

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Use of molecular modeling aided design to dial out hERG liability in adenosine A(2A) receptor antagonists

Bioorganic & medicinal chemistry letters, 2015-08, Vol.25 (15), p.2958-2962

2015

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Use of molecular modeling aided design to dial out hERG liability in adenosine A2A receptor antagonists

Bioorganic & medicinal chemistry letters, 2015-08, Vol.25 (15), p.2958-2962

2015

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The Development of Cyclic Sulfolanes as Novel and High-Affinity P2 Ligands for HIV-1 Protease Inhibitors

Journal of medicinal chemistry, 1994-04, Vol.37 (8), p.1177-1188

1994

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Synthesis of 1,19-Aza-1,19-desoxy-avermectin B1a: The First Avermectin Macrolactam

Journal of organic chemistry, 1998-04, Vol.63 (8), p.2591-2596

1998

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Scoring of KDR kinase inhibitors: using interaction energy as a guide for ranking

Molecular diversity, 2006-08, Vol.10 (3), p.341-347

2006

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Dihydroxypyridopyrazine-1,6-dione HIV-1 integrase inhibitors

Bioorganic & medicinal chemistry letters, 2007-10, Vol.17 (20), p.5595-5599

2007

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Crystal structure at 1.9-A resolution of human immunodeficiency virus (HIV) II protease complexed with L-735,524, an orally bioavailable inhibitor of the HIV proteases

The Journal of biological chemistry, 1994-10, Vol.269 (42), p.26344-26348

1994

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Identification of metabotropic glutamate receptor antagonists using an automated high-throughput screening system

Analytical biochemistry, 2003-02, Vol.313 (2), p.246-254

2003

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Nonpeptidal P 2 Ligands for HIV Protease Inhibitors: Structure-Based Design, Synthesis, and Biological Evaluation

Journal of medicinal chemistry, 1996-08, Vol.39 (17), p.3278-3290

1996

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Binding model for nonpeptide antagonists of alpha(v)beta(3) integrin

Journal of medicinal chemistry, 2002-12, Vol.45 (26), p.5640

2002

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Binding Model for Nonpeptide Antagonists of αvβ3 Integrin

Journal of medicinal chemistry, 2002-12, Vol.45 (26), p.5640-5648

2002

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Structure-Based Design of HIV-1 Protease Inhibitors: Replacement of Two Amides and a 10.pi.-Aromatic System by a Fused Bis-tetrahydrofuran

Journal of medicinal chemistry, 1994-08, Vol.37 (16), p.2506-2508

1994

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Binding Model for Nonpeptide Antagonists of α v β 3 Integrin

Journal of medicinal chemistry, 2002-12, Vol.45 (26), p.5640-5648

2002

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Structure-based design of HIV-1 protease inhibitors : replacement of two amides and a 10π-aromatic system by a fused bis-tetrahydrofuran

Journal of medicinal chemistry, 1994-08, Vol.37 (16), p.2506-2508

1994

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Comparison of Topological, Shape, and Docking Methods in Virtual Screening

A Structural Basis for Drug-Induced Long QT Syndrome

Molecular Transformations as a Way of Finding and Exploiting Consistent Local QSAR

BioChemUDM: a unified data model for compounds and assays

Prediction Accuracy of Production ADMET Models as a Function of Version: Activity Cliffs Rule

Molecular Determinants of Voltage-dependent Human Ether-a-Go-Go Related Gene (HERG) K+ Channel Block

Molecular Determinants of KCNQ1 Channel Block by a Benzodiazepine

3-Aryl-5-phenoxymethyl-1,3-oxazolidin-2-ones as positive allosteric modulators of mGluR2 for the treatment of schizophrenia: Hit-to-lead efforts

Absolute configuration assignment of (+)‐fluralaner using vibrational circular dichroism

Iterative Focused Screening with Biological Fingerprints Identifies Selective Asc‑1 Inhibitors Distinct from Traditional High Throughput Screening

Nonpeptidal P2 Ligands for HIV Protease Inhibitors: Structure-Based Design, Synthesis, and Biological Evaluation

Use of molecular modeling aided design to dial out hERG liability in adenosine A(2A) receptor antagonists

Use of molecular modeling aided design to dial out hERG liability in adenosine A2A receptor antagonists

The Development of Cyclic Sulfolanes as Novel and High-Affinity P2 Ligands for HIV-1 Protease Inhibitors

Synthesis of 1,19-Aza-1,19-desoxy-avermectin B1a: The First Avermectin Macrolactam

Scoring of KDR kinase inhibitors: using interaction energy as a guide for ranking

Dihydroxypyridopyrazine-1,6-dione HIV-1 integrase inhibitors

Crystal structure at 1.9-A resolution of human immunodeficiency virus (HIV) II protease complexed with L-735,524, an orally bioavailable inhibitor of the HIV proteases

Identification of metabotropic glutamate receptor antagonists using an automated high-throughput screening system

Nonpeptidal P 2 Ligands for HIV Protease Inhibitors: Structure-Based Design, Synthesis, and Biological Evaluation

Binding model for nonpeptide antagonists of alpha(v)beta(3) integrin

Binding Model for Nonpeptide Antagonists of αvβ3 Integrin

Structure-Based Design of HIV-1 Protease Inhibitors: Replacement of Two Amides and a 10.pi.-Aromatic System by a Fused Bis-tetrahydrofuran

Binding Model for Nonpeptide Antagonists of α v β 3 Integrin

Structure-based design of HIV-1 protease inhibitors : replacement of two amides and a 10π-aromatic system by a fused bis-tetrahydrofuran

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