Literature DB >> 11297933

Statistical potentials and scoring functions applied to protein-ligand binding.

H Gohlke1, G Klebe.   

Abstract

In virtual screening, small-molecule ligands are docked into protein binding sites and their binding affinity is predicted. Knowledge-based, regression-based and first-principle-based methods have been developed to rank computer-generated binding modes. As a result of still existing deficiencies, a best compromise might be the combination of several scoring schemes into a consensus scoring approach.

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Year:  2001        PMID： 11297933     DOI： 10.1016/s0959-440x(00)00195-0

Source DB:  PubMed          Journal:  Curr Opin Struct Biol        ISSN： 0959-440X            Impact factor:   6.809


  33 in total

1.  Binding site characteristics in structure-based virtual screening: evaluation of current docking tools.

Authors:  Tanja Schulz-Gasch; Martin Stahl
Journal:  J Mol Model       Date:  2003-01-14       Impact factor: 1.810

2.  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

3.  Binding of alpha-hydroxy-beta-amino acid inhibitors to methionine aminopeptidase. The performance of two types of scoring functions.

Authors:  Anne Techau Jørgensen; Morten Dahl Sørensen; Fredrik Björkling; Tommy Liljefors
Journal:  J Comput Aided Mol Des       Date:  2003 May-Jun       Impact factor: 3.686

4.  Interatomic potentials and solvation parameters from protein engineering data for buried residues.

Authors:  Andrei L Lomize; Mikhail Y Reibarkh; Irina D Pogozheva
Journal:  Protein Sci       Date:  2002-08       Impact factor: 6.725

5.  Protein-ligand binding free energy estimation using molecular mechanics and continuum electrostatics. Application to HIV-1 protease inhibitors.

Authors:  V Zoete; O Michielin; M Karplus
Journal:  J Comput Aided Mol Des       Date:  2003-12       Impact factor: 3.686

6.  Gaussian mapping of chemical fragments in ligand binding sites.

Authors:  Kun Wang; Marta Murcia; Pere Constans; Carlos Pérez; Angel R Ortiz
Journal:  J Comput Aided Mol Des       Date:  2004-02       Impact factor: 3.686

7.  Virtual target screening: validation using kinase inhibitors.

Authors:  Daniel N Santiago; Yuri Pevzner; Ashley A Durand; MinhPhuong Tran; Rachel R Scheerer; Kenyon Daniel; Shen-Shu Sung; H Lee Woodcock; Wayne C Guida; Wesley H Brooks
Journal:  J Chem Inf Model       Date:  2012-07-23       Impact factor: 4.956

8.  Development of quantitative structure-binding affinity relationship models based on novel geometrical chemical descriptors of the protein-ligand interfaces.

Authors:  Shuxing Zhang; Alexander Golbraikh; Alexander Tropsha
Journal:  J Med Chem       Date:  2006-05-04       Impact factor: 7.446

9.  A combined ligand-based and target-based drug design approach for G-protein coupled receptors: application to salvinorin A, a selective kappa opioid receptor agonist.

Authors:  Nidhi Singh; Gwénaël Chevé; David M Ferguson; Christopher R McCurdy
Journal:  J Comput Aided Mol Des       Date:  2006-09-29       Impact factor: 3.686

10.  Synthesis, Spectral Properties and DFT Calculations of new Ruthenium (II) Polypyridyl Complexes; DNA Binding Affinity and in Vitro Cytotoxicity Activity.

Authors:  Rajender Reddy Mallepally; Nagamani Chintakuntla; Venkat Reddy Putta; Nagasuryaprasad K; Ravi Kumar Vuradi; Madhuri P; Satyanarayana Singh S; Ramesh Kumar Chitumalla; Joonkyung Jang; Nagababu Penumaka; Satyanarayana Sirasani
Journal:  J Fluoresc       Date:  2017-04-22       Impact factor: 2.217
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