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The Maximal Affinity of Ligands

Proceedings of the National Academy of Sciences - PNAS, 1999-08, Vol.96 (18), p.9997-10002

1999

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Structure-Based Strategies for Drug Design and Discovery

Science (American Association for the Advancement of Science), 1992-08, Vol.257 (5073), p.1078-1082

Kuntz, Irwin D.

1992

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Potent, Low-Molecular-Weight Non-Peptide Inhibitors of Malarial Aspartyl Protease Plasmepsin II

Journal of medicinal chemistry, 1999-04, Vol.42 (8), p.1428-1440

1999

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Structure-based identification of an inducer of the low-pH conformational change in the influenza virus hemagglutinin: irreversible inhibition of infectivity

Journal of Virology, 1997-11, Vol.71 (11), p.8808-8820

1997

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Adenosine Analogues as Selective Inhibitors of Glyceraldehyde-3-phosphate Dehydrogenase of Trypanosomatidae via Structure-Based Drug Design

Journal of medicinal chemistry, 2001-06, Vol.44 (13), p.2080-2093

2001

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Structure-Based Inhibitor Design by Using Protein Models for the Development of Antiparasitic Agents

Proceedings of the National Academy of Sciences - PNAS, 1993-04, Vol.90 (8), p.3583-3587

1993

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Molecular Similarity Based on DOCK-Generated Fingerprints

Journal of medicinal chemistry, 1996-08, Vol.39 (17), p.3401-3408

1996

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Inhibition of the fusion-inducing conformational change of influenza hemagglutinin by benzoquinones and hydroquinones

Biochemistry (Easton), 1993-03, Vol.32 (12), p.2967-2978

1993

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Spectroscopic Recognition of Guanine Dimeric Hairpin Quadruplexes by a Carbocyanine Dye

Proceedings of the National Academy of Sciences - PNAS, 1996-04, Vol.93 (7), p.2635-2639

1996

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DOCK 4.0: search strategies for automated molecular docking of flexible molecule databases

Journal of computer-aided molecular design, 2001-05, Vol.15 (5), p.411-428

2001

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Structure-Based Design of Nonpeptide Inhibitors Specific for the Human Immunodeficiency Virus 1 Protease

Proceedings of the National Academy of Sciences - PNAS, 1990-09, Vol.87 (17), p.6644-6648

1990

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Protein docking and complementarity

Journal of molecular biology, 1991-09, Vol.221 (1), p.327-346

1991

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Structure-Based Discovery of Inhibitors of Thymidylate Synthase

Science (American Association for the Advancement of Science), 1993-03, Vol.259 (5100), p.1445-1450

1993

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Mutational and Secondary Structural Analysis of the Basolateral Sorting Signal of the Polymeric Immunoglobulin Receptor

The Journal of cell biology, 1993-12, Vol.123 (5), p.1149-1160

1993

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Flexible ligand docking using a genetic algorithm

Journal of computer-aided molecular design, 1995-04, Vol.9 (2), p.113-130

1995

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Novel Cathepsin D Inhibitors Block the Formation of Hyperphosphorylated Tau Fragments in Hippocampus

Journal of neurochemistry, 2000-04, Vol.74 (4), p.1469-1477

2000

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Matching chemistry and shape in molecular docking

Protein engineering, 1993-09, Vol.6 (7), p.723-732

1993

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Thermal expansion of a protein

Biochemistry (Easton), 1987-01, Vol.26 (1), p.254-261

1987

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High throughput Protein Fold Identification by Using Experimental Constraints Derived from Intramolecular Cross-Links and Mass Spectrometry

Proceedings of the National Academy of Sciences - PNAS, 2000-05, Vol.97 (11), p.5802-5806

2000

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CombiDOCK: structure-based combinatorial docking and library design

Journal of computer-aided molecular design, 1998-11, Vol.12 (6), p.597-604

1998

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Structure of a non-peptide inhibitor complexed with HIV-1 protease. Developing a cycle of structure-based drug design

The Journal of biological chemistry, 1993-07, Vol.268 (21), p.15343-15346

1993

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Orientational sampling and rigid-body minimization in molecular docking

Proteins, structure, function, and bioinformatics, 1993-11, Vol.17 (3), p.266-278

1993

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Molecular docking to ensembles of protein structures

Journal of molecular biology, 1997-02, Vol.266 (2), p.424-440

1997

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Hierarchical Database Screenings for HIV-1 Reverse Transcriptase Using a Pharmacophore Model, Rigid Docking, Solvation Docking, and MM−PB/SA

Journal of medicinal chemistry, 2005-04, Vol.48 (7), p.2432-2444

2005

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Ligand solvation in molecular docking

Proteins, structure, function, and bioinformatics, 1999-01, Vol.34 (1), p.4-16

1999

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The Maximal Affinity of Ligands

Structure-Based Strategies for Drug Design and Discovery

Potent, Low-Molecular-Weight Non-Peptide Inhibitors of Malarial Aspartyl Protease Plasmepsin II

Structure-based identification of an inducer of the low-pH conformational change in the influenza virus hemagglutinin: irreversible inhibition of infectivity

Adenosine Analogues as Selective Inhibitors of Glyceraldehyde-3-phosphate Dehydrogenase of Trypanosomatidae via Structure-Based Drug Design

Structure-Based Inhibitor Design by Using Protein Models for the Development of Antiparasitic Agents

Molecular Similarity Based on DOCK-Generated Fingerprints

Inhibition of the fusion-inducing conformational change of influenza hemagglutinin by benzoquinones and hydroquinones

Spectroscopic Recognition of Guanine Dimeric Hairpin Quadruplexes by a Carbocyanine Dye

DOCK 4.0: search strategies for automated molecular docking of flexible molecule databases

Structure-Based Design of Nonpeptide Inhibitors Specific for the Human Immunodeficiency Virus 1 Protease

Protein docking and complementarity

Structure-Based Discovery of Inhibitors of Thymidylate Synthase

Mutational and Secondary Structural Analysis of the Basolateral Sorting Signal of the Polymeric Immunoglobulin Receptor

Flexible ligand docking using a genetic algorithm

Novel Cathepsin D Inhibitors Block the Formation of Hyperphosphorylated Tau Fragments in Hippocampus

Matching chemistry and shape in molecular docking

Thermal expansion of a protein

High throughput Protein Fold Identification by Using Experimental Constraints Derived from Intramolecular Cross-Links and Mass Spectrometry

CombiDOCK: structure-based combinatorial docking and library design

Structure of a non-peptide inhibitor complexed with HIV-1 protease. Developing a cycle of structure-based drug design

Orientational sampling and rigid-body minimization in molecular docking

Molecular docking to ensembles of protein structures

Hierarchical Database Screenings for HIV-1 Reverse Transcriptase Using a Pharmacophore Model, Rigid Docking, Solvation Docking, and MM−PB/SA

Ligand solvation in molecular docking

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