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Scaffold topologies. 2. Analysis of chemical databases.
Wester MJ, Pollock SN, Coutsias EA, Allu TK, Muresan S, Oprea TI. Wester MJ, et al. Among authors: oprea ti. J Chem Inf Model. 2008 Jul;48(7):1311-24. doi: 10.1021/ci700342h. Epub 2008 Jul 8. J Chem Inf Model. 2008. PMID: 18605681 Free PMC article.
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.
Scaffold topologies. 1. Exhaustive enumeration up to eight rings.
Pollock SN, Coutsias EA, Wester MJ, Oprea TI. Pollock SN, et al. Among authors: oprea ti. J Chem Inf Model. 2008 Jul;48(7):1304-10. doi: 10.1021/ci7003412. Epub 2008 Jul 8. J Chem Inf Model. 2008. PMID: 18605680 Free PMC article.
Novel chemical space exploration via natural products.
Rosén J, Gottfries J, Muresan S, Backlund A, Oprea TI. Rosén J, et al. Among authors: oprea ti. J Med Chem. 2009 Apr 9;52(7):1953-62. doi: 10.1021/jm801514w. J Med Chem. 2009. PMID: 19265440 Free PMC article.
Model-free drug-likeness from fragments.
Ursu O, Oprea TI. Ursu O, et al. Among authors: oprea ti. J Chem Inf Model. 2010 Aug 23;50(8):1387-94. doi: 10.1021/ci100202p. J Chem Inf Model. 2010. PMID: 20726597
SmartGraph API: Programmatic Knowledge Mining in Network-Pharmacology Setting.
Zahoránszky-Kőhalmi G, Walker B, Miller N, Yang B, Penna DVL, Maine J, Sheils T, Wang K, King J, Sidky H, Vuyyuru S, Soundarajan J, Michael SG, Godfrey AG, Oprea TI. Zahoránszky-Kőhalmi G, et al. Among authors: oprea ti. J Chem Inf Model. 2024 Dec 23;64(24):9021-9026. doi: 10.1021/acs.jcim.4c00789. Epub 2024 Dec 4. J Chem Inf Model. 2024. PMID: 39630926 Free PMC article.
236 results