Literature DB >> 11790605

Virtual screening and fast automated docking methods.

Gisbert Schneider1, Hans-Joachim Böhm.   

Abstract

Recent advances in high-throughput protein structure determination and in computational chemistry have refocused attention on virtual screening and fast automated docking methods. This review provides a brief introduction to the basic ideas and outlines computational tools currently used. We also provide several examples of where virtual screening has proved successful, highlighting the usefulness of the approach.

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Year:  2002        PMID： 11790605     DOI： 10.1016/s1359-6446(01)02091-8

Source DB:  PubMed          Journal:  Drug Discov Today        ISSN： 1359-6446            Impact factor:   7.851


  64 in total

1.  A novel scoring function for molecular docking.

Authors:  A E Muryshev; D N Tarasov; A V Butygin; O Yu Butygina; A B Aleksandrov; S M Nikitin
Journal:  J Comput Aided Mol Des       Date:  2003-09       Impact factor: 3.686

2.  Computational studies of new potential antimalarial compounds--stereoelectronic complementarity with the receptor.

Authors:  César Portela; Carlos M M Afonso; Madalena M M Pinto; Maria João Ramos
Journal:  J Comput Aided Mol Des       Date:  2003-09       Impact factor: 3.686

Review 3.  Information-based methods in the development of antiparasitic drugs.

Authors:  Kristina Wolf; Matthias Dormeyer
Journal:  Parasitol Res       Date:  2002-12-04       Impact factor: 2.289

4.  BioInfo3D: a suite of tools for structural bioinformatics.

Authors:  Maxim Shatsky; Oranit Dror; Dina Schneidman-Duhovny; Ruth Nussinov; Haim J Wolfson
Journal:  Nucleic Acids Res       Date:  2004-07-01       Impact factor: 16.971

5.  Validation of an empirical RNA-ligand scoring function for fast flexible docking using Ribodock.

Authors:  S David Morley; Mohammad Afshar
Journal:  J Comput Aided Mol Des       Date:  2004-03       Impact factor: 3.686

6.  Impact of descriptor vector scaling on the classification of drugs and nondrugs with artificial neural networks.

Authors:  Alireza Givehchi; Gisbert Schneider
Journal:  J Mol Model       Date:  2004-04-06       Impact factor: 1.810

7.  Prospects of a computational origin of life endeavor.

Authors:  Barak Shenhav; Doron Lancet
Journal:  Orig Life Evol Biosph       Date:  2004-02       Impact factor: 1.950

Review 8.  Designing antimicrobial peptides: form follows function.

Authors:  Christopher D Fjell; Jan A Hiss; Robert E W Hancock; Gisbert Schneider
Journal:  Nat Rev Drug Discov       Date:  2011-12-16       Impact factor: 84.694

9.  Discrete molecular dynamics distinguishes nativelike binding poses from decoys in difficult targets.

Authors:  Elizabeth A Proctor; Shuangye Yin; Alexander Tropsha; Nikolay V Dokholyan
Journal:  Biophys J       Date:  2012-01-03       Impact factor: 4.033

10.  The Development of Target-Specific Pose Filter Ensembles To Boost Ligand Enrichment for Structure-Based Virtual Screening.

Authors:  Jie Xia; Jui-Hua Hsieh; Huabin Hu; Song Wu; Xiang Simon Wang
Journal:  J Chem Inf Model       Date:  2017-06-01       Impact factor: 4.956
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