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The role of quantum mechanics in structure-based drug design.
Raha K, Peters MB, Wang B, Yu N, Wollacott AM, Westerhoff LM, Merz KM Jr. Raha K, et al. Drug Discov Today. 2007 Sep;12(17-18):725-31. doi: 10.1016/j.drudis.2007.07.006. Epub 2007 Aug 31. Drug Discov Today. 2007. PMID: 17826685 Review.
Quantum mechanics in structure-based drug design.
Peters MB, Raha K, Merz KM Jr. Peters MB, et al. Among authors: raha k. Curr Opin Drug Discov Devel. 2006 May;9(3):370-9. Curr Opin Drug Discov Devel. 2006. PMID: 16729734 Review.
Pose scoring by NMR.
Wang B, Raha K, Merz KM Jr. Wang B, et al. Among authors: raha k. J Am Chem Soc. 2004 Sep 22;126(37):11430-1. doi: 10.1021/ja047695e. J Am Chem Soc. 2004. PMID: 15366876
Prediction of amino acid sequence from structure.
Raha K, Wollacott AM, Italia MJ, Desjarlais JR. Raha K, et al. Protein Sci. 2000 Jun;9(6):1106-19. doi: 10.1110/ps.9.6.1106. Protein Sci. 2000. PMID: 10892804 Free PMC article.
Structure-guided design of antibacterials that allosterically inhibit DNA gyrase.
Thalji RK, Raha K, Andreotti D, Checchia A, Cui H, Meneghelli G, Profeta R, Tonelli F, Tommasi S, Bakshi T, Donovan BT, Howells A, Jain S, Nixon C, Quinque G, McCloskey L, Bax BD, Neu M, Chan PF, Stavenger RA. Thalji RK, et al. Among authors: raha k. Bioorg Med Chem Lett. 2019 Jun 1;29(11):1407-1412. doi: 10.1016/j.bmcl.2019.03.029. Epub 2019 Mar 22. Bioorg Med Chem Lett. 2019. PMID: 30962087
Discovery of a Potent Class of PI3Kα Inhibitors with Unique Binding Mode via Encoded Library Technology (ELT).
Yang H, Medeiros PF, Raha K, Elkins P, Lind KE, Lehr R, Adams ND, Burgess JL, Schmidt SJ, Knight SD, Auger KR, Schaber MD, Franklin GJ, Ding Y, DeLorey JL, Centrella PA, Mataruse S, Skinner SR, Clark MA, Cuozzo JW, Evindar G. Yang H, et al. Among authors: raha k. ACS Med Chem Lett. 2015 Mar 20;6(5):531-6. doi: 10.1021/acsmedchemlett.5b00025. eCollection 2015 May 14. ACS Med Chem Lett. 2015. PMID: 26005528 Free PMC article.
30 results