Modeling protein-ligand complexes (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

1 April 1996

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Current Opinion in Structural Biology

26 September 2017

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26 September 2017

6

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26 September 2017

236-241

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26 September 2017

2

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Protein structure--based drug design

26 September 2017

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https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

Ligand-protein docking and rational drug design.

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7 January 2021

Analogous inhibitors of elastase do not always bind analogously

1 reference

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7 January 2021

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

1 reference

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7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

Hydrophobic docking: a proposed enhancement to molecular recognition techniques.

1 reference

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7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

Molecular docking towards drug discovery

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

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

1 reference

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7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

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.

1 reference

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7 January 2021

GREEN: a program package for docking studies in rational drug design.

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

A geometric approach to macromolecule-ligand interactions

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

Automated docking with grid-based energy evaluation

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

Anti-malarial drug development using models of enzyme structure

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

Rational automatic search method for stable docking models of protein and ligand.

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

A geometry-based suite of molecular docking processes.

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

Molecular surface representations by sparse critical points

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

Prediction of new serine proteinase inhibitors

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

Flexible docking and design.

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

Ligand docking to proteins with discrete side-chain flexibility.

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

Flexible ligand docking using a genetic algorithm.

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

Molecular dynamics simulation of the docking of substrates to proteins.

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https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

Current methods for site-directed structure generation.

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

SPROUT: a program for structure generation.

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

De novo design of enzyme inhibitors by Monte Carlo ligand generation

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2896%2980081-9

7 January 2021

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

Identifiers

DOI

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26 September 2017

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PubMed ID

8728658