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Computational approaches for drug discovery.

published in: Drug Development Research

date of publication: 2014-09-01

main subject: drug discovery

Cites articles 32

Date

Title

Authors

2014-09-01

Opportunities and challenges provided by cloud repositories for bioinformatics-enabled drug discovery

Yann Joly, Gratien Dalpé
2014-06-15

A performance/cost evaluation for a GPU-based drug discovery application on volunteer computing
2013-04-04

CUDASW++ 3.0: accelerating Smith-Waterman protein database search by coupling CPU and GPU SIMD instructions
2009-05-07

Energetic analysis of fragment docking and application to structure-based pharmacophore hypothesis generation
2009-10-01

Novel method for generating structure-based pharmacophores using energetic analysis
2008-02-29

Fragment-based de novo ligand design by multiobjective evolutionary optimization

Amedeo Caflisch
2007-12-04

3D-QSAR CoMFA analysis of C5 substituted pyrrolotriazines as HER2 (ErbB2) inhibitors

C Gopi Mohan
2006-10-01

PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results
2006-05-01

PHASE: a novel approach to pharmacophore modeling and 3D database searching
2006-12-01

A comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of anthranilamide derivatives that are multidrug resistance modulators
2006-10-01

Prediction of protein-ligand interactions. Docking and scoring: successes and gaps

Andrew Leach
2006-01-01

Evaluation of binary QSAR models derived from LUDI and MOE scoring functions for structure based virtual screening

Philip Prathipati
2006-07-04

Information-driven protein-DNA docking using HADDOCK: it is a matter of flexibility

Rolf Boelens, Alexandre Bonvin, Marc van Dijk
2005-08-01

Protein-Protein Docking Benchmark 2.0: an update

Joël Janin
2005-01-01

Docking: successes and challenges

Alan C Gibbs
2004-07-01

Fragment-based drug discovery

Thomas O'Brien
2004-08-01

A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance.
2003-10-01

A 'rule of three' for fragment-based lead discovery?
2003-08-01

Protein-protein docking with simultaneous optimization of rigid-body displacement and side-chain conformations

Brian Kuhlman, Ora Schueler-Furman, Chu Wang, Jeffrey J. Gray, David Baker, Stewart E Moughon, Carol A Rohl
2000-01-01

The Protein Data Bank

Philip Bourne, Ilya Shindyalov, Helen M. Berman
2000-08-01

GRID/CPCA: a new computational tool to design selective ligands

Manuel Pastor, Gabriele Cruciani
1999-02-01

Three-dimensional quantitative structure-activity relationship analyses using comparative molecular field analysis and comparative molecular similarity indices analysis to elucidate selectivity differences of inhibitors binding to trypsin, thrombin, and factor Xa
1998-11-15

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

David Goodsell, Garrett M. Morris
1997-01

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
1996-08-01

Distributed automated docking of flexible ligands to proteins: parallel applications of AutoDock 2.4.

Garrett M. Morris
1996-08-01

A fast flexible docking method using an incremental construction algorithm

Matthias Rarey, Thomas Lengauer
1995-12-01

A genetic algorithm for flexible molecular overlay and pharmacophore elucidation.
1994-11-01

Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity
1993-07-01

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

Martin Karplus
1992-02-01

The computer program LUDI: a new method for the de novo design of enzyme inhibitors
1991-11-01

Rusting of the lock and key model for protein-ligand binding,Rusting of the Lock and Key Model for Protein-Ligand Binding
1988-08-01

Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins.

Article - wd:Q30366521

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