Jorgensen WL - Search Results

1

From in silico hit to long-acting late-stage preclinical candidate to combat HIV-1 infection.

Kudalkar SN, Beloor J, Quijano E, Spasov KA, Lee WG, Cisneros JA, Saltzman WM, Kumar P, Jorgensen WL, Anderson KS. Kudalkar SN, et al. Among authors: jorgensen wl. Proc Natl Acad Sci U S A. 2018 Jan 23;115(4):E802-E811. doi: 10.1073/pnas.1717932115. Epub 2017 Dec 26. Proc Natl Acad Sci U S A. 2018. PMID: 29279368 Free PMC article.

2

Potential energy functions for atomic-level simulations of water and organic and biomolecular systems.

Jorgensen WL, Tirado-Rives J. Jorgensen WL, et al. Proc Natl Acad Sci U S A. 2005 May 10;102(19):6665-70. doi: 10.1073/pnas.0408037102. Epub 2005 May 3. Proc Natl Acad Sci U S A. 2005. PMID: 15870211 Free PMC article.

3

Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase.

Jorgensen WL, Ruiz-Caro J, Tirado-Rives J, Basavapathruni A, Anderson KS, Hamilton AD. Jorgensen WL, et al. Bioorg Med Chem Lett. 2006 Feb;16(3):663-7. doi: 10.1016/j.bmcl.2005.10.038. Epub 2005 Nov 2. Bioorg Med Chem Lett. 2006. PMID: 16263277

4

Optimization of diarylamines as non-nucleoside inhibitors of HIV-1 reverse transcriptase.

Ruiz-Caro J, Basavapathruni A, Kim JT, Bailey CM, Wang L, Anderson KS, Hamilton AD, Jorgensen WL. Ruiz-Caro J, et al. Among authors: jorgensen wl. Bioorg Med Chem Lett. 2006 Feb;16(3):668-71. doi: 10.1016/j.bmcl.2005.10.037. Epub 2005 Nov 17. Bioorg Med Chem Lett. 2006. PMID: 16298131

5

Optimization of pyrimidinyl- and triazinyl-amines as non-nucleoside inhibitors of HIV-1 reverse transcriptase.

Thakur VV, Kim JT, Hamilton AD, Bailey CM, Domaoal RA, Wang L, Anderson KS, Jorgensen WL. Thakur VV, et al. Among authors: jorgensen wl. Bioorg Med Chem Lett. 2006 Nov 1;16(21):5664-7. doi: 10.1016/j.bmcl.2006.08.037. Epub 2006 Aug 22. Bioorg Med Chem Lett. 2006. PMID: 16931015

6

FEP-guided selection of bicyclic heterocycles in lead optimization for non-nucleoside inhibitors of HIV-1 reverse transcriptase.

Kim JT, Hamilton AD, Bailey CM, Domaoal RA, Wang L, Anderson KS, Jorgensen WL. Kim JT, et al. Among authors: jorgensen wl. J Am Chem Soc. 2006 Dec 6;128(48):15372-3. doi: 10.1021/ja066472g. J Am Chem Soc. 2006. PMID: 17131993

7

From docking false-positive to active anti-HIV agent.

Barreiro G, Kim JT, Guimarães CR, Bailey CM, Domaoal RA, Wang L, Anderson KS, Jorgensen WL. Barreiro G, et al. Among authors: jorgensen wl. J Med Chem. 2007 Nov 1;50(22):5324-9. doi: 10.1021/jm070683u. Epub 2007 Oct 6. J Med Chem. 2007. PMID: 17918923 Free PMC article.

8

Optimization of azoles as anti-human immunodeficiency virus agents guided by free-energy calculations.

Zeevaart JG, Wang L, Thakur VV, Leung CS, Tirado-Rives J, Bailey CM, Domaoal RA, Anderson KS, Jorgensen WL. Zeevaart JG, et al. Among authors: jorgensen wl. J Am Chem Soc. 2008 Jul 23;130(29):9492-9. doi: 10.1021/ja8019214. Epub 2008 Jun 28. J Am Chem Soc. 2008. PMID: 18588301 Free PMC article.

9

Novel non-active site inhibitor of Cryptosporidium hominis TS-DHFR identified by a virtual screen.

Martucci WE, Udier-Blagovic M, Atreya C, Babatunde O, Vargo MA, Jorgensen WL, Anderson KS. Martucci WE, et al. Among authors: jorgensen wl. Bioorg Med Chem Lett. 2009 Jan 15;19(2):418-23. doi: 10.1016/j.bmcl.2008.11.054. Epub 2008 Nov 20. Bioorg Med Chem Lett. 2009. PMID: 19059777 Free PMC article.

10

Exploiting structural analysis, in silico screening, and serendipity to identify novel inhibitors of drug-resistant falciparum malaria.

Dasgupta T, Chitnumsub P, Kamchonwongpaisan S, Maneeruttanarungroj C, Nichols SE, Lyons TM, Tirado-Rives J, Jorgensen WL, Yuthavong Y, Anderson KS. Dasgupta T, et al. Among authors: jorgensen wl. ACS Chem Biol. 2009 Jan 16;4(1):29-40. doi: 10.1021/cb8002804. ACS Chem Biol. 2009. PMID: 19146480 Free PMC article.

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