Literature DB >> 15031495

The many roles of computation in drug discovery.

William L Jorgensen1.   

Abstract

An overview is given on the diverse uses of computational chemistry in drug discovery. Particular emphasis is placed on virtual screening, de novo design, evaluation of drug-likeness, and advanced methods for determining protein-ligand binding.

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Year:  2004        PMID： 15031495     DOI： 10.1126/science.1096361

Source DB:  PubMed          Journal:  Science        ISSN： 0036-8075            Impact factor:   47.728


  330 in total

1.  Aryl Extensions of Thienopyrimidinones as Fibroblast Growth Factor Receptor 1 Kinase Inhibitors.

Authors:  Anil R Ekkati; Valsan Madiyan; Krishna P Ravindranathan; Jae H Bae; Joseph Schlessinger; William L Jorgensen
Journal:  Tetrahedron Lett       Date:  2011-04-27       Impact factor: 2.415

2.  Accelerating drug discovery.

Authors:  Sandra Kraljevic; Peter J Stambrook; Kresimir Pavelic
Journal:  EMBO Rep       Date:  2004-09       Impact factor: 8.807

3.  Molecular simulation methods in drug discovery: a prospective outlook.

Authors:  Xavier Barril; F Javier Luque
Journal:  J Comput Aided Mol Des       Date:  2011-12-08       Impact factor: 3.686

Review 4.  Flexibility and binding affinity in protein-ligand, protein-protein and multi-component protein interactions: limitations of current computational approaches.

Authors:  Pierre Tuffery; Philippe Derreumaux
Journal:  J R Soc Interface       Date:  2011-10-12       Impact factor: 4.118

5.  Protein thermostability calculations using alchemical free energy simulations.

Authors:  Daniel Seeliger; Bert L de Groot
Journal:  Biophys J       Date:  2010-05-19       Impact factor: 4.033

Review 6.  Prediction of protein-ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations.

Authors:  Julien Michel; Jonathan W Essex
Journal:  J Comput Aided Mol Des       Date:  2010-05-28       Impact factor: 3.686

7.  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

8.  Gibbs Sampler-Based λ-Dynamics and Rao-Blackwell Estimator for Alchemical Free Energy Calculation.

Authors:  Xinqiang Ding; Jonah Z Vilseck; Ryan L Hayes; Charles L Brooks
Journal:  J Chem Theory Comput       Date:  2017-05-26       Impact factor: 6.006

9.  Dehydrogenation of the indoline-containing drug 4-chloro-N-(2-methyl-1-indolinyl)-3-sulfamoylbenzamide (indapamide) by CYP3A4: correlation with in silico predictions.

Authors:  Hao Sun; Chad Moore; Patrick M Dansette; Santosh Kumar; James R Halpert; Garold S Yost
Journal:  Drug Metab Dispos       Date:  2008-12-12       Impact factor: 3.922

10.  Absolute binding free energies for octa-acids and guests in SAMPL5 : Evaluating binding free energies for octa-acid and guest complexes in the SAMPL5 blind challenge.

Authors:  Florentina Tofoleanu; Juyong Lee; Frank C Pickard Iv; Gerhard König; Jing Huang; Minkyung Baek; Chaok Seok; Bernard R Brooks
Journal:  J Comput Aided Mol Des       Date:  2016-09-30       Impact factor: 3.686
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