Molecular docking towards drug discovery (Q40947235)

25 September 2017

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title

Molecular docking towards drug discovery (English)

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25 September 2017

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Gschwend DA

1

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25 September 2017

Good AC

series ordinal

2

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25 September 2017

Kuntz ID

series ordinal

3

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25 September 2017

publication date

1 March 1996

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Journal of Molecular Recognition

25 September 2017

published in

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25 September 2017

volume

9

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25 September 2017

issue

2

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25 September 2017

page(s)

175-186

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Trimetrexate for the treatment of Pneumocystis carinii pneumonia in patients with the acquired immunodeficiency syndrome

25 September 2017

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Hydrogen bonding in globular proteins

21 January 2018

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Pneumocystis carinii, an opportunist in immunocompromised patients

21 January 2018

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The Protein Data Bank: a computer-based archival file for macromolecular structures

21 January 2018

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

21 January 2018

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Solvent-accessible surfaces of proteins and nucleic acids

21 January 2018

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Analytical molecular surface calculation

21 January 2018

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Crystal structures of recombinant human dihydrofolate reductase complexed with folate and 5-deazafolate

21 January 2018

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Docking flexible ligands to macromolecular receptors by molecular shape

21 January 2018

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Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure.

21 January 2018

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Structure-based design of nonpeptide inhibitors specific for the human immunodeficiency virus 1 protease

21 January 2018

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Ribosomal RNA sequence shows Pneumocystis carinii to be a member of the fungi

21 January 2018

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Isolation and expression of the Pneumocystis carinii dihydrofolate reductase gene

21 January 2018

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Solvation energy in protein folding and binding

21 January 2018

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Hydrogen bonding and biological specificity analysed by protein engineering

21 January 2018

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Einfluss der Configuration auf die Wirkung der Enzyme

21 January 2018

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Prophylaxis for opportunistic infections in patients with HIV infection

21 January 2018

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Automated docking of substrates to proteins by simulated annealing

21 January 2018

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Adverse Reactions to Trimethoprim-Sulfamethoxazole in Patients with the Acquired Immunodeficiency Syndrome

21 January 2018

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Macromolecular shape and surface maps by solvent exclusion

21 January 2018

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Application of the three-dimensional structures of protein target molecules in structure-based drug design

21 January 2018

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A multiple-start Monte Carlo docking method.

21 January 2018

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PUZZLE: a new method for automated protein docking based on surface shape complementarity.

21 January 2018

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A priori prediction of activity for HIV-1 protease inhibitors employing energy minimization in the active site.

21 January 2018

1 reference

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Complications of co-trimoxazole in treatment of AIDS-associated Pneumocystis carinii pneumonia in homosexual men

21 January 2018

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"Soft docking": matching of molecular surface cubes

21 January 2018

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Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation

21 January 2018

1 reference

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Rusting of the Lock and Key Model for Protein-Ligand Binding

21 January 2018

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A robust and efficient automated docking algorithm for molecular recognition

21 January 2018

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Molecular surface recognition: determination of geometric fit between proteins and their ligands by correlation techniques

21 January 2018

1 reference

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Application of a Theory of Enzyme Specificity to Protein Synthesis

21 January 2018

1 reference

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Pneumocystis carinii pneumonia: therapy and prophylaxis

21 January 2018

1 reference

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A geometric approach to macromolecule-ligand interactions

21 January 2018

1 reference

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CLIX: A search algorithm for finding novel ligands capable of binding proteins of known three‐dimensional structure

21 January 2018

1 reference

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Ligand docking to proteins with discrete side-chain flexibility.

21 January 2018

1 reference

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Current methods for site-directed structure generation.

21 January 2018

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Molecular surface representations by sparse critical points

21 January 2018

1 reference

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Ligand—protein docking and rational drug design

21 January 2018

1 reference

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3D database searching in drug design

21 January 2018

1 reference

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Prevention and treatment of pneumocystis pneumonia

21 January 2018

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Automated docking with grid-based energy evaluation

21 January 2018

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Orientational sampling and rigid-body minimization in molecular docking

21 January 2018

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Evaluating docked complexes with the HINT exponential function and empirical atomic hydrophobicities.

21 January 2018

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Structure of complex of synthetic HIV-1 protease with a substrate-based inhibitor at 2.3 A resolution

21 January 2018

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FLOG: a system to select 'quasi-flexible' ligands complementary to a receptor of known three-dimensional structure

21 January 2018

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Pulmonary infectious complications of human immunodeficiency virus infection. Part II.

21 January 2018

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Shape complementarity at protein-protein interfaces

21 January 2018

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Flexible ligand docking using a genetic algorithm.

21 January 2018

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Structure-based inhibitor design by using protein models for the development of antiparasitic agents

21 January 2018

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Protein docking and complementarity

21 January 2018

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Matching chemistry and shape in molecular docking

21 January 2018

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Molecular docking using shape descriptors

21 January 2018

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Structure-based discovery of inhibitors of thymidylate synthase

21 January 2018

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Fast drug-receptor mapping by site-directed distances: a novel method of predicting new pharmacological leads

21 January 2018

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Distributions of water around amino acid residues in proteins

21 January 2018

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Hydrophobic docking: a proposed enhancement to molecular recognition techniques.

21 January 2018

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Atomic structure of FKBP-FK506, an immunophilin-immunosuppressant complex

21 January 2018

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New algorithm to model protein-protein recognition based on surface complementarity. Applications to antibody-antigen docking

21 January 2018

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Computer analysis of protein-protein interaction

21 January 2018

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The Key–Lock Theory and the Induced Fit Theory

21 January 2018

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The packing of α-helices: simple coiled-coils

21 January 2018

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Über den jetzigen Stand der Chemotherapie

21 January 2018

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Free energy via molecular simulation: applications to chemical and biomolecular systems

21 January 2018

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A genetic algorithm based method for docking flexible molecules

21 January 2018

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Induced-fit movements in adenylate kinases

21 January 2018

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A new method for predicting binding affinity in computer-aided drug design

21 January 2018

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Definition and display of steric, hydrophobic, and hydrogen-bonding properties of ligand binding sites in proteins using Lee and Richards accessible surface: validation of a high-resolution graphical tool for drug design

21 January 2018

1 reference

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On the use of LUDI to search the Fine Chemicals Directory for ligands of proteins of known three-dimensional structure

21 January 2018

1 reference

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Shape complementarity at the hemoglobin alpha 1 beta 1 subunit interface

21 January 2018

1 reference

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A new prognostic staging system for the acquired immunodeficiency syndrome

21 January 2018

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Molecular basis of enzyme catalysis and control

21 January 2018

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Pneumocystis carinii Pneumonia: A Comparison Between Patients with the Acquired Immunodeficiency Syndrome and Patients with Other Immunodeficiencies

21 January 2018

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Dihydrofolate reductase from the pathogenic fungus Pneumocystis carinii: catalytic properties and interaction with antifolates

21 January 2018

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Geometries of functional group interactions in enzyme-ligand complexes: guides for receptor modelling

21 January 2018

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Pneumocystis carinii pneumonia in the United States. Epidemiologic, diagnostic, and clinical features

21 January 2018

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Trimethoprim-sulfamethoxazole or pentamidine for Pneumocystis carinii pneumonia in the acquired immunodeficiency syndrome. A prospective randomized trial

21 January 2018

1 reference

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10.1002/(SICI)1099-1352(199603)9:2<175::AID-JMR260>3.0.CO;2-D

21 January 2018

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DOI

1 reference

25 September 2017

1 reference