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Roles of conformational and positional adaptability in structure-based design of TMC125-R165335 (etravirine) and related non-nucleoside reverse transcriptase inhibitors that are highly potent and effective against wild-type and drug-resistant HIV-1 variants.
Das K, Clark AD Jr, Lewi PJ, Heeres J, De Jonge MR, Koymans LM, Vinkers HM, Daeyaert F, Ludovici DW, Kukla MJ, De Corte B, Kavash RW, Ho CY, Ye H, Lichtenstein MA, Andries K, Pauwels R, De Béthune MP, Boyer PL, Clark P, Hughes SH, Janssen PA, Arnold E. Das K, et al. Among authors: vinkers hm. J Med Chem. 2004 May 6;47(10):2550-60. doi: 10.1021/jm030558s. J Med Chem. 2004. PMID: 15115397
SYNOPSIS: SYNthesize and OPtimize System in Silico.
Vinkers HM, de Jonge MR, Daeyaert FF, Heeres J, Koymans LM, van Lenthe JH, Lewi PJ, Timmerman H, Van Aken K, Janssen PA. Vinkers HM, et al. J Med Chem. 2003 Jun 19;46(13):2765-73. doi: 10.1021/jm030809x. J Med Chem. 2003. PMID: 12801239
Improving QSAR models for the biological activity of HIV Reverse Transcriptase inhibitors: Aspects of outlier detection and uninformative variable elimination.
Daszykowski M, Stanimirova I, Walczak B, Daeyaert F, de Jonge MR, Heeres J, Koymans LM, Lewi PJ, Vinkers HM, Janssen PA, Massart DL. Daszykowski M, et al. Among authors: vinkers hm. Talanta. 2005 Nov 15;68(1):54-60. doi: 10.1016/j.talanta.2005.04.071. Epub 2005 Jun 17. Talanta. 2005. PMID: 18970284