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Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success

Journal of medicinal chemistry, 2009-11, Vol.52 (21), p.6752-6756

2009

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Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy

Journal of Chemical Information and Modeling, 2009-06, Vol.49 (6), p.1455-1474

2009

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Investigation of MM-PBSA Rescoring of Docking Poses

Journal of chemical information and computer sciences, 2008-05, Vol.48 (5), p.1081-1091

2008

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Reconstruction of 3D structures of MET antibodies from electron microscopy 2D class averages

PloS one, 2017-04, Vol.12 (4), p.e0175758-e0175758

2017

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Chemical space sampling by different scoring functions and crystal structures

Journal of computer-aided molecular design, 2010-05, Vol.24 (5), p.433-447

2010

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GARD: A Generally Applicable Replacement for RMSD

Journal of Chemical Information and Modeling, 2009-08, Vol.49 (8), p.1889-1900

2009

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Modeling G protein-coupled receptors for structure-based drug discovery using low-frequency normal modes for refinement of homology models: Application to H3 antagonists

Proteins, structure, function, and bioinformatics, 2010-02, Vol.78 (2), p.457-473

2010

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Computation of 3D queries for ROCS based virtual screens

Journal of computer-aided molecular design, 2009-12, Vol.23 (12), p.853-868

2009

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Using a homology model of cytochrome P450 2D6 to predict substrate site of metabolism

Journal of computer-aided molecular design, 2010-03, Vol.24 (3), p.237-256

2010

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A Residue-Resolved Bayesian Approach to Quantitative Interpretation of Hydrogen–Deuterium Exchange from Mass Spectrometry: Application to Characterizing Protein–Ligand Interactions

The journal of physical chemistry. B, 2017-04, Vol.121 (15), p.3493-3501

2017

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Chemical Space Sampling in Virtual Screening by Different Crystal Structures

Chemical biology & drug design, 2010-12, Vol.76 (6), p.472-479

2010

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Idea2Data: Toward a New Paradigm for Drug Discovery

ACS medicinal chemistry letters, 2019-03, Vol.10 (3), p.278-286

2019

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Snail and spider toxins share a similar tertiary structure and 'cystine motif'

Nature structural & molecular biology, 1994-12, Vol.1 (12), p.850-852

1994

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Insights for Predicting Blood-Brain Barrier Penetration of CNS Targeted Molecules Using QSPR Approaches

Journal of chemical information and modeling, 2010-06, Vol.50 (6), p.1123-1133

2010

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4-(1,2,5,6-Tetrahydro-1-alkyl-3-pyridinyl)-2-thiazolamines: a novel class of compounds with central dopamine agonist properties

Journal of medicinal chemistry, 1990-01, Vol.33 (1), p.311-317

1990

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An enriched structural kinase database to enable kinome‐wide structure‐based analyses and drug discovery

Protein science, 2010-04, Vol.19 (4), p.763-774

2010

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CLIP: Similarity Searching of 3D Databases Using Clique Detection

Journal of Chemical Information and Computer Sciences, 2003-03, Vol.43 (2), p.443-448

2003

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Development of QSAR models for microsomal stability: identification of good and bad structural features for rat, human and mouse microsomal stability

Journal of computer-aided molecular design, 2010, Vol.24 (1), p.23-35

2010

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Computational alanine scanning with linear scaling semiempirical quantum mechanical methods

Proteins, structure, function, and bioinformatics, 2010-08, Vol.78 (10), p.2329-2337

2010

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Computational Alanine Scanning with Linear Scaling Semi-Empirical Quantum Mechanical Methods

Proteins, structure, function, and bioinformatics, 2010-08, Vol.78 (10), p.2329-2337

2010

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Biased retrieval of chemical series in receptor-based virtual screening

Journal of computer-aided molecular design, 2010-12, Vol.24 (12), p.1053-1062

2010

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CONFIRM: connecting fragments found in receptor molecules

Journal of computer-aided molecular design, 2008-10, Vol.22 (10), p.761-772

2008

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G-Protein Coupled Receptors: Models, Mutagenesis, and Drug Design

Journal of medicinal chemistry, 1998-07, Vol.41 (16), p.2911-2927

1998

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X-ray structures of five renin inhibitors bound to saccharopepsin: exploration of active-site specificity 1 1Edited by R. Huber

Journal of molecular biology, 2000-11, Vol.303 (5), p.745-760

2000

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Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success

Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy

Investigation of MM-PBSA Rescoring of Docking Poses

Reconstruction of 3D structures of MET antibodies from electron microscopy 2D class averages

Chemical space sampling by different scoring functions and crystal structures

Outcome of a Workshop on Applications of Protein Models in Biomedical Research

GARD: A Generally Applicable Replacement for RMSD

Modeling G protein-coupled receptors for structure-based drug discovery using low-frequency normal modes for refinement of homology models: Application to H3 antagonists

Computation of 3D queries for ROCS based virtual screens

Using a homology model of cytochrome P450 2D6 to predict substrate site of metabolism

A Residue-Resolved Bayesian Approach to Quantitative Interpretation of Hydrogen–Deuterium Exchange from Mass Spectrometry: Application to Characterizing Protein–Ligand Interactions

Chemical Space Sampling in Virtual Screening by Different Crystal Structures

Idea2Data: Toward a New Paradigm for Drug Discovery

Snail and spider toxins share a similar tertiary structure and 'cystine motif'

Insights for Predicting Blood-Brain Barrier Penetration of CNS Targeted Molecules Using QSPR Approaches

4-(1,2,5,6-Tetrahydro-1-alkyl-3-pyridinyl)-2-thiazolamines: a novel class of compounds with central dopamine agonist properties

An enriched structural kinase database to enable kinome‐wide structure‐based analyses and drug discovery

CLIP: Similarity Searching of 3D Databases Using Clique Detection

Development of QSAR models for microsomal stability: identification of good and bad structural features for rat, human and mouse microsomal stability

Computational alanine scanning with linear scaling semiempirical quantum mechanical methods

Computational Alanine Scanning with Linear Scaling Semi-Empirical Quantum Mechanical Methods

Biased retrieval of chemical series in receptor-based virtual screening

CONFIRM: connecting fragments found in receptor molecules

G-Protein Coupled Receptors: Models, Mutagenesis, and Drug Design

X-ray structures of five renin inhibitors bound to saccharopepsin: exploration of active-site specificity 1 1Edited by R. Huber

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