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Physical binding pocket induction for affinity prediction.
Langham JJ, Cleves AE, Spitzer R, Kirshner D, Jain AN. Langham JJ, et al. Among authors: cleves ae. J Med Chem. 2009 Oct 8;52(19):6107-25. doi: 10.1021/jm901096y. J Med Chem. 2009. PMID: 19754201 Free PMC article.
Surface-based protein binding pocket similarity.
Spitzer R, Cleves AE, Jain AN. Spitzer R, et al. Among authors: cleves ae. Proteins. 2011 Sep;79(9):2746-63. doi: 10.1002/prot.23103. Epub 2011 Jul 18. Proteins. 2011. PMID: 21769944 Free PMC article.
Chemical structural novelty: on-targets and off-targets.
Yera ER, Cleves AE, Jain AN. Yera ER, et al. Among authors: cleves ae. J Med Chem. 2011 Oct 13;54(19):6771-85. doi: 10.1021/jm200666a. Epub 2011 Sep 14. J Med Chem. 2011. PMID: 21916467 Free PMC article.
Does your model weigh the same as a duck?
Jain AN, Cleves AE. Jain AN, et al. Among authors: cleves ae. J Comput Aided Mol Des. 2012 Jan;26(1):57-67. doi: 10.1007/s10822-011-9530-1. Epub 2011 Dec 21. J Comput Aided Mol Des. 2012. PMID: 22187141 Free PMC article.
39 results