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CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding.
Ackloo S, Al-Awar R, Amaro RE, Arrowsmith CH, Azevedo H, Batey RA, Bengio Y, Betz UAK, Bologa CG, Chodera JD, Cornell WD, Dunham I, Ecker GF, Edfeldt K, Edwards AM, Gilson MK, Gordijo CR, Hessler G, Hillisch A, Hogner A, Irwin JJ, Jansen JM, Kuhn D, Leach AR, Lee AA, Lessel U, Morgan MR, Moult J, Muegge I, Oprea TI, Perry BG, Riley P, Rousseaux SAL, Saikatendu KS, Santhakumar V, Schapira M, Scholten C, Todd MH, Vedadi M, Volkamer A, Willson TM. Ackloo S, et al. Among authors: oprea ti. Nat Rev Chem. 2022 Apr;6(4):287-295. doi: 10.1038/s41570-022-00363-z. Epub 2022 Feb 15. Nat Rev Chem. 2022. PMID: 35783295 Free PMC article.
Strategies for compound selection.
Olah MM, Bologa CG, Oprea TI. Olah MM, et al. Among authors: oprea ti. Curr Drug Discov Technol. 2004 Oct;1(3):211-20. doi: 10.2174/1570163043334965. Curr Drug Discov Technol. 2004. PMID: 16472248 Review.
Virtual and biomolecular screening converge on a selective agonist for GPR30.
Bologa CG, Revankar CM, Young SM, Edwards BS, Arterburn JB, Kiselyov AS, Parker MA, Tkachenko SE, Savchuck NP, Sklar LA, Oprea TI, Prossnitz ER. Bologa CG, et al. Among authors: oprea ti. Nat Chem Biol. 2006 Apr;2(4):207-12. doi: 10.1038/nchembio775. Epub 2006 Mar 5. Nat Chem Biol. 2006. PMID: 16520733
Lead-like, drug-like or "Pub-like": how different are they?
Oprea TI, Allu TK, Fara DC, Rad RF, Ostopovici L, Bologa CG. Oprea TI, et al. J Comput Aided Mol Des. 2007 Jan-Mar;21(1-3):113-9. doi: 10.1007/s10822-007-9105-3. Epub 2007 Feb 28. J Comput Aided Mol Des. 2007. PMID: 17333482 Free PMC article.
230 results