Fast and general method to predict the physicochemical properties of druglike molecules using the integral equation theory of molecular liquids
Palmer, David S. and Misin, Maksim and Fedorov, Maxim V. and Llinas, Antonio (2015) Fast and general method to predict the physicochemical properties of druglike molecules using the integral equation theory of molecular liquids. Molecular Pharmaceutics, 12 (9). 3420–3432. ISSN 1543-8384 (https://doi.org/10.1021/acs.molpharmaceut.5b00441)
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Abstract
We report a method to predict physico-chemical properties of druglike molecules using a classical statistical mechanics based solvent model combined with machine learning. The RISM-MOL-INF method introduced here provides an accurate technique to characterize solvation and desolvation processes based on solute-solvent correlation functions computed by the 1D Reference Interaction Site Model of the Integral Equation Theory of Molecular Liquids. 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 and hydration free energy obtained using the RISM-MOL-INF method are shown to be more accurate than the state-of-the-art tools for benchmark datasets. Due to the importance of solvation and desolvation effects in biological systems, it is anticipated that the RISM-MOL-INF approach will find many applications in biophysical and biomedical property prediction.
ORCID iDs
Palmer, David S. ORCID: https://orcid.org/0000-0003-4356-9144, Misin, Maksim ORCID: https://orcid.org/0000-0002-7776-1575, Fedorov, Maxim V. and Llinas, Antonio;-
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Item type: Article ID code: 54059 Dates: DateEvent8 September 2015Published26 July 2015Published Online26 July 2015AcceptedNotes: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Molecular Pharmaceutics, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/acs.molpharmaceut.5b00441 Subjects: Science > Chemistry Department: Faculty of Science > Pure and Applied Chemistry
Faculty of Science > PhysicsDepositing user: Pure Administrator Date deposited: 25 Aug 2015 09:34 Last modified: 03 Oct 2024 00:24 Related URLs: URI: https://strathprints.strath.ac.uk/id/eprint/54059