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SCISSORS: practical considerations.
Kearnes SM, Haque IS, Pande VS. Kearnes SM, et al. Among authors: pande vs. J Chem Inf Model. 2014 Jan 27;54(1):5-15. doi: 10.1021/ci400264f. Epub 2013 Dec 16. J Chem Inf Model. 2014. PMID: 24289274 Free PMC article.
Error bounds on the SCISSORS approximation method.
Haque IS, Pande VS. Haque IS, et al. Among authors: pande vs. J Chem Inf Model. 2011 Sep 26;51(9):2248-53. doi: 10.1021/ci200251a. Epub 2011 Sep 8. J Chem Inf Model. 2011. PMID: 21851122 Free PMC article.
Anatomy of high-performance 2D similarity calculations.
Haque IS, Pande VS, Walters WP. Haque IS, et al. Among authors: pande vs. J Chem Inf Model. 2011 Sep 26;51(9):2345-51. doi: 10.1021/ci200235e. Epub 2011 Sep 7. J Chem Inf Model. 2011. PMID: 21854053 Free PMC article.
ROCS-derived features for virtual screening.
Kearnes S, Pande V. Kearnes S, et al. J Comput Aided Mol Des. 2016 Aug;30(8):609-17. doi: 10.1007/s10822-016-9959-3. Epub 2016 Sep 8. J Comput Aided Mol Des. 2016. PMID: 27624668
PAPER--accelerating parallel evaluations of ROCS.
Haque IS, Pande VS. Haque IS, et al. Among authors: pande vs. J Comput Chem. 2010 Jan 15;31(1):117-32. doi: 10.1002/jcc.21307. J Comput Chem. 2010. PMID: 19421991
Molecular graph convolutions: moving beyond fingerprints.
Kearnes S, McCloskey K, Berndl M, Pande V, Riley P. Kearnes S, et al. J Comput Aided Mol Des. 2016 Aug;30(8):595-608. doi: 10.1007/s10822-016-9938-8. Epub 2016 Aug 24. J Comput Aided Mol Des. 2016. PMID: 27558503 Free PMC article.
293 results