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D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions

Journal of computer-aided molecular design, 2016-09, Vol.30 (9), p.651-668

2016

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CSAR Benchmark Exercise 2011–2012: Evaluation of Results from Docking and Relative Ranking of Blinded Congeneric Series

Journal of chemical information and modeling, 2013-08, Vol.53 (8), p.1853-1870

2013

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Updates to Binding MOAD (Mother of All Databases): Polypharmacology Tools and Their Utility in Drug Repurposing

Journal of molecular biology, 2019-06, Vol.431 (13), p.2423-2433

2019

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CSAR Data Set Release 2012: Ligands, Affinities, Complexes, and Docking Decoys

Journal of chemical information and modeling, 2013-08, Vol.53 (8), p.1842-1852

2013

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CSAR Benchmark Exercise of 2010: Selection of the Protein–Ligand Complexes

Journal of chemical information and modeling, 2011-09, Vol.51 (9), p.2036-2046

2011

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CSAR Benchmark Exercise of 2010: Combined Evaluation Across All Submitted Scoring Functions

Journal of chemical information and modeling, 2011-09, Vol.51 (9), p.2115-2131

2011

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Recent improvements to Binding MOAD: a resource for protein-ligand binding affinities and structures

Nucleic acids research, 2015-01, Vol.43 (Database issue), p.D465

2015

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CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma

Journal of chemical information and modeling, 2016-06, Vol.56 (6), p.1063-1077

2016

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CSAR Benchmark Exercise 2013: Evaluation of Results from a Combined Computational Protein Design, Docking, and Scoring/Ranking Challenge

Journal of chemical information and modeling, 2016-06, Vol.56 (6), p.1022-1031

2016

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Biophysical Limits of Protein–Ligand Binding

Journal of chemical information and modeling, 2012-08, Vol.52 (8), p.2098-2106

2012

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An Allosteric Modulator of HIV‑1 Protease Shows Equipotent Inhibition of Wild-Type and Drug-Resistant Proteases

Journal of medicinal chemistry, 2014-08, Vol.57 (15), p.6468-6478

2014

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Differences between High- and Low-Affinity Complexes of Enzymes and Nonenzymes

Journal of medicinal chemistry, 2008-10, Vol.51 (20), p.6432-6441

2008

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A Call to Arms: What You Can Do for Computational Drug Discovery

Journal of chemical information and modeling, 2011-09, Vol.51 (9), p.2025-2026

2011

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Benzothiophene piperazine and piperidine urea inhibitors of fatty acid amide hydrolase (FAAH)

Bioorganic & medicinal chemistry letters, 2009-05, Vol.19 (10), p.2865-2869

2009

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Thermodynamic and Structure Guided Design of Statin Based Inhibitors of 3-Hydroxy-3-Methylglutaryl Coenzyme A Reductase

Journal of medicinal chemistry, 2008-07, Vol.51 (13), p.3804-3813

2008

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Novel Series of Achiral, Low Molecular Weight, and Potent HIV-1 Protease Inhibitors

Journal of the American Chemical Society, 1994-07, Vol.116 (15), p.6989-6990

1994

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Identification of the T-cell and Ia contact residues of a T-cell antigenic epitope

Nature (London), 1987-06, Vol.327 (6124), p.713-715

1987

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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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Conformational mimicry. 1. 1,5-Disubstituted tetrazole ring as a surrogate for the cis amide bond

Journal of the American Chemical Society, 1988-08, Vol.110 (17), p.5875-5880

1988

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Correction to CSAR Benchmark Exercise of 2010: Selection of the Protein–Ligand Complexes

Journal of chemical information and modeling, 2011-09, Vol.51 (9), p.2146-2146

2011

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Calibration of effective van der Waals atomic contact radii for proteins and peptides

Proteins, structure, function, and bioinformatics, 1987, Vol.2 (4), p.330-339

1987

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Conformational mimicry. 3. Synthesis and incorporation of 1,5-disubstituted tetrazole dipeptide analogs into peptides with preservation of chiral integrity: bradykinin

Journal of organic chemistry, 1992-01, Vol.57 (1), p.202-209

1992

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Bit-String Methods for Selective Compound Acquisition

Journal of Chemical Information and Computer Sciences, 2000-03, Vol.40 (2), p.210-214

2000

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An investigation of Chromatium vinosum high-potential irondashsulfur protein by EPR and Mossbauer spectroscopy; evidence for a freezing-induced dimerization in NaCl solutions

Biochimica et biophysica acta, Protein structure and molecular enzymology, 1991-09, Vol.1079 (3), p.253-262

1991

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Differences between high- and low-affinity complexes of enzymes and non-enzymes

Journal of medicinal chemistry, 2008-10, Vol.51 (20), p.6432-6441

2008

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D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions

CSAR Benchmark Exercise 2011–2012: Evaluation of Results from Docking and Relative Ranking of Blinded Congeneric Series

Updates to Binding MOAD (Mother of All Databases): Polypharmacology Tools and Their Utility in Drug Repurposing

CSAR Data Set Release 2012: Ligands, Affinities, Complexes, and Docking Decoys

CSAR Benchmark Exercise of 2010: Selection of the Protein–Ligand Complexes

CSAR Benchmark Exercise of 2010: Combined Evaluation Across All Submitted Scoring Functions

Recent improvements to Binding MOAD: a resource for protein-ligand binding affinities and structures

CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma

CSAR Benchmark Exercise 2013: Evaluation of Results from a Combined Computational Protein Design, Docking, and Scoring/Ranking Challenge

Biophysical Limits of Protein–Ligand Binding

An Allosteric Modulator of HIV‑1 Protease Shows Equipotent Inhibition of Wild-Type and Drug-Resistant Proteases

Differences between High- and Low-Affinity Complexes of Enzymes and Nonenzymes

A Call to Arms: What You Can Do for Computational Drug Discovery

Benzothiophene piperazine and piperidine urea inhibitors of fatty acid amide hydrolase (FAAH)

Thermodynamic and Structure Guided Design of Statin Based Inhibitors of 3-Hydroxy-3-Methylglutaryl Coenzyme A Reductase

Novel Series of Achiral, Low Molecular Weight, and Potent HIV-1 Protease Inhibitors

Identification of the T-cell and Ia contact residues of a T-cell antigenic epitope

CLIP: Similarity Searching of 3D Databases Using Clique Detection

Conformational mimicry. 1. 1,5-Disubstituted tetrazole ring as a surrogate for the cis amide bond

Correction to CSAR Benchmark Exercise of 2010: Selection of the Protein–Ligand Complexes

Calibration of effective van der Waals atomic contact radii for proteins and peptides

Conformational mimicry. 3. Synthesis and incorporation of 1,5-disubstituted tetrazole dipeptide analogs into peptides with preservation of chiral integrity: bradykinin

Bit-String Methods for Selective Compound Acquisition

An investigation of Chromatium vinosum high-potential irondashsulfur protein by EPR and Mossbauer spectroscopy; evidence for a freezing-induced dimerization in NaCl solutions

Differences between high- and low-affinity complexes of enzymes and non-enzymes

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