Blind prediction of HIV integrase binding from the SAMPL4 challenge-Reference-Cited by-同舟云学术

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Blind prediction of HIV integrase binding from the SAMPL4 challenge

Published:2014-03-05 Issue:4 Volume:28 Page:327-345
ISSN:0920-654X
Container-title:Journal of Computer-Aided Molecular Design
language:en
Short-container-title:J Comput Aided Mol Des

Author:

Mobley David L.,Liu Shuai,Lim Nathan M.,Wymer Karisa L.,Perryman Alexander L.,Forli Stefano,Deng Nanjie,Su Justin,Branson Kim,Olson Arthur J.

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery

Link

http://link.springer.com/content/pdf/10.1007/s10822-014-9723-5.pdf

Reference58 articles.

1. Abram ME, Hluhanich RM, Goodman DD, Andreatta KN, Margot NA, Ye L, Niedziela-Majka A, Barnes TL, Novikov N, Chen X, Svarovskaia ES, McColl DJ, White KL, Miller MD (2013) Impact of primary Elvitegravir resistance-associated mutations in HIV-1 integrase on drug susceptibility and viral replication fitness. Antimicrob Agents Chemother 57(6):2654–2663

2. Benson ML, Faver JC, Ucisik MN, Dashti DS, Zheng Z, Merz KM Jr (2012) Prediction of trypsin/molecular fragment binding affinities by free energy decomposition and empirical scores. J Comput Aided Mol Des 26(5):647–659

3. Blow DM (2002) Rearrangement of Cruickshank’s formulae for the diffraction-component precision index. Acta Crystallogr Sect D Biol Crystallogr 58(5):792–797

4. Cherepanov P, Ambrosio ALB, Rahman S, Ellenberger T, Engelman A (2005) Structural basis for the recognition between HIV-1 integrase and transcriptional coactivator p75. Proc Natl Acad Sci USA 102(48):17,308–17,313

5. Chodera JD, Mobley DL, Shirts MR, Dixon RW, Branson K, Pande VS (2011) Alchemical free energy methods for drug discovery: progress and challenges. Curr Opin Struct Biol 21(2):150–160

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