(Q41052958)

26 September 2017

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title

Modeling protein-ligand complexes (English)

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26 September 2017

2

Cohen FE

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26 September 2017

Bamborough P

1

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26 September 2017

publication date

1 April 1996

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Current Opinion in Structural Biology

26 September 2017

published in

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26 September 2017

volume

6

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26 September 2017

issue

2

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26 September 2017

page(s)

236-241

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Protein structure--based drug design

26 September 2017

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Analogous inhibitors of elastase do not always bind analogously

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Combined conformational search and finite-difference Poisson-Boltzmann approach for flexible docking. Application to an operator mutation in the lambda repressor-operator complex

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Detailed ab initio prediction of lysozyme-antibody complex with 1.6 A accuracy.

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Solvent accessibility as a predictive tool for the free energy of inhibitor binding to the HIV-1 protease

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Atomic solvation parameters in the analysis of protein-protein docking results

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Hydrophobic docking: a proposed enhancement to molecular recognition techniques.

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Molecular modeling studies of HIV-1 reverse transcriptase nonnucleoside inhibitors: total energy of complexation as a predictor of drug placement and activity

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The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure

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Estimation of changes in side chain configurational entropy in binding and folding: general methods and application to helix formation.

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Molecular docking towards drug discovery

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N9 neuraminidase complexes with antibodies NC41 and NC10: empirical free energy calculations capture specificity trends observed with mutant binding data

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A preference-based free-energy parameterization of enzyme-inhibitor binding. Applications to HIV-1-protease inhibitor design

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Empirical free energy calculations of ligand-protein crystallographic complexes. I. Knowledge-based ligand-protein interaction potentials applied to the prediction of human immunodeficiency virus 1 protease binding affinity.

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A geometric approach to macromolecule-ligand interactions

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Molecular surface representations by sparse critical points

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7 January 2021

The Fourier-Green's function and the rapid evaluation of molecular potentials.

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7 January 2021

Prediction of new serine proteinase inhibitors

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7 January 2021

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7 January 2021

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7 January 2021

Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: conformationally flexible docking by evolutionary programming

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7 January 2021

Flexible ligand docking using a genetic algorithm.

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

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PRO-LIGAND: an approach to de novo molecular design. 3. A genetic algorithm for structure refinement.

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7 January 2021

A genetic algorithm-based protocol for docking ensembles of small ligands using experimental restraints

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7 January 2021

Molecular dynamics simulation of the docking of substrates to proteins.

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7 January 2021

Local elevation: a method for improving the searching properties of molecular dynamics simulation.

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7 January 2021

Current methods for site-directed structure generation.

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7 January 2021

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7 January 2021

LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads

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7 January 2021

Multiple copy simultaneous search and construction of ligands in binding sites: application to inhibitors of HIV-1 aspartic proteinase

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7 January 2021

HOOK: a program for finding novel molecular architectures that satisfy the chemical and steric requirements of a macromolecule binding site

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7 January 2021

A genetic algorithm for the automated generation of molecules within constraints.

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7 January 2021

BUILDER v.2: improving the chemistry of a de novo design strategy

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7 January 2021

De novo design of enzyme inhibitors by Monte Carlo ligand generation

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7 January 2021

10.1016/S0959-440X(96)80081-9

Identifiers

DOI

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26 September 2017

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