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SAMPL4 & DOCK3.7: lessons for automated docking procedures.
Coleman RG, Sterling T, Weiss DR. Coleman RG, et al. J Comput Aided Mol Des. 2014 Mar;28(3):201-9. doi: 10.1007/s10822-014-9722-6. Epub 2014 Feb 11. J Comput Aided Mol Des. 2014. PMID: 24515818 Free PMC article.
Ligand pose and orientational sampling in molecular docking.
Coleman RG, Carchia M, Sterling T, Irwin JJ, Shoichet BK. Coleman RG, et al. PLoS One. 2013 Oct 1;8(10):e75992. doi: 10.1371/journal.pone.0075992. eCollection 2013. PLoS One. 2013. PMID: 24098414 Free PMC article.
ZINC: a free tool to discover chemistry for biology.
Irwin JJ, Sterling T, Mysinger MM, Bolstad ES, Coleman RG. Irwin JJ, et al. J Chem Inf Model. 2012 Jul 23;52(7):1757-68. doi: 10.1021/ci3001277. Epub 2012 Jun 15. J Chem Inf Model. 2012. PMID: 22587354 Free PMC article.