Literature DB >> 17004700

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

Andrew R Leach1, Brian K Shoichet, Catherine E Peishoff.   

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Year:  2006        PMID： 17004700     DOI： 10.1021/jm060999m

Source DB:  PubMed          Journal:  J Med Chem        ISSN： 0022-2623            Impact factor:   7.446


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  165 in total

1.  Sampling protein motion and solvent effect during ligand binding.

Authors:  Vittorio Limongelli; Luciana Marinelli; Sandro Cosconati; Concettina La Motta; Stefania Sartini; Laura Mugnaini; Federico Da Settimo; Ettore Novellino; Michele Parrinello
Journal:  Proc Natl Acad Sci U S A       Date:  2012-01-11       Impact factor: 11.205

2.  A fragment-based approach to the SAMPL3 Challenge.

Authors:  John L Kulp; Seth N Blumenthal; Qiang Wang; Richard L Bryan; Frank Guarnieri
Journal:  J Comput Aided Mol Des       Date:  2012-05       Impact factor: 3.686

3.  Virtual screening using a conformationally flexible target protein: models for ligand binding to p38α MAPK.

Authors:  Natalie B Vinh; Jamie S Simpson; Peter J Scammells; David K Chalmers
Journal:  J Comput Aided Mol Des       Date:  2012-04-20       Impact factor: 3.686

4.  Improved ligand-protein binding affinity predictions using multiple binding modes.

Authors:  Eva Stjernschantz; Chris Oostenbrink
Journal:  Biophys J       Date:  2010-06-02       Impact factor: 4.033

5.  Discovery of novel checkpoint kinase 1 inhibitors by virtual screening based on multiple crystal structures.

Authors:  Yan Li; Dong Joon Kim; Weiya Ma; Ronald A Lubet; Ann M Bode; Zigang Dong
Journal:  J Chem Inf Model       Date:  2011-10-12       Impact factor: 4.956

Review 6.  Evaluation of machine-learning methods for ligand-based virtual screening.

Authors:  Beining Chen; Robert F Harrison; George Papadatos; Peter Willett; David J Wood; Xiao Qing Lewell; Paulette Greenidge; Nikolaus Stiefl
Journal:  J Comput Aided Mol Des       Date:  2007-01-05       Impact factor: 3.686

Review 7.  Predicting the oxidative metabolism of statins: an application of the MetaSite algorithm.

Authors:  Giulia Caron; Giuseppe Ermondi; Bernard Testa
Journal:  Pharm Res       Date:  2007-03       Impact factor: 4.200

Review 8.  Computer-aided drug discovery and development (CADDD): in silico-chemico-biological approach.

Authors:  I M Kapetanovic
Journal:  Chem Biol Interact       Date:  2006-12-16       Impact factor: 5.192

9.  Improved estimation of ligand-macromolecule binding affinities by linear response approach using a combination of multi-mode MD simulation and QM/MM methods.

Authors:  Akash Khandelwal; Stefan Balaz
Journal:  J Comput Aided Mol Des       Date:  2007-02-28       Impact factor: 3.686

10.  E/Z Energetics for Molecular Modeling and Design.

Authors:  John P Terhorst; William L Jorgensen
Journal:  J Chem Theory Comput       Date:  2010-09-14       Impact factor: 6.006
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