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Fast and General Method To Predict the Physicochemical Properties of Druglike Molecules Using the Integral Equation Theory of Molecular Liquids.
Palmer DS, Mišin M, Fedorov MV, Llinas A. Palmer DS, et al. Among authors: fedorov mv. Mol Pharm. 2015 Sep 8;12(9):3420-32. doi: 10.1021/acs.molpharmaceut.5b00441. Epub 2015 Aug 6. Mol Pharm. 2015. PMID: 26212723 Free article.
These functions can be obtained in a matter of minutes for most small organic and druglike molecules using existing software (RISM-MOL) (Sergiievskyi, V. P.; Hackbusch, W.; Fedorov, M. V. J. Comput. Chem. 2011, 32, 1982-1992). Predictions of caco-2 cell permeability …
These functions can be obtained in a matter of minutes for most small organic and druglike molecules using existing software (RISM-MOL) (Ser …
Salting-out effects by pressure-corrected 3D-RISM.
Misin M, Vainikka PA, Fedorov MV, Palmer DS. Misin M, et al. Among authors: fedorov mv. J Chem Phys. 2016 Nov 21;145(19):194501. doi: 10.1063/1.4966973. J Chem Phys. 2016. PMID: 27875866
178 results