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Page 1
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.
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
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Structure based activity prediction of HIV-1 reverse transcriptase inhibitors.
de Jonge MR, Koymans LM, Vinkers HM, Daeyaert FF, Heeres J, Lewi PJ, Janssen PA.
de Jonge MR, et al. Among authors: vinkers hm.
J Med Chem. 2005 Mar 24;48(6):2176-83. doi: 10.1021/jm049534r.
J Med Chem. 2005.
PMID: 15771460
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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
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Ab initio calculations on iron-porphyrin model systems for intermediates in the oxidative cycle of cytochrome P450s.
de Groot MJ, Havenith RW, Vinkers HM, Zwaans R, Vermeulen NP, van Lenthe JH.
de Groot MJ, et al. Among authors: vinkers hm.
J Comput Aided Mol Des. 1998 Mar;12(2):183-93. doi: 10.1023/a:1007971918536.
J Comput Aided Mol Des. 1998.
PMID: 9690176
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Inhibition and substrate recognition--a computational approach applied to HIV protease.
Vinkers HM, de Jonge MR, Daeyaert ED, Heeres J, Koymans LM, van Lenthe JH, Lewi PJ, Timmerman H, Janssen PA.
Vinkers HM, et al.
J Comput Aided Mol Des. 2003 Sep;17(9):567-81. doi: 10.1023/b:jcam.0000005748.19093.e8.
J Comput Aided Mol Des. 2003.
PMID: 14713189
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Classification and regression trees--studies of HIV reverse transcriptase inhibitors.
Daszykowski M, Walczak B, Xu QS, 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.
J Chem Inf Comput Sci. 2004 Mar-Apr;44(2):716-26. doi: 10.1021/ci034170h.
J Chem Inf Comput Sci. 2004.
PMID: 15032554
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