Fast and general method to predict the physicochemical properties of druglike molecules using the integral equation theory of molecular liquids

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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 logoORCID: https://orcid.org/0000-0003-4356-9144, Misin, Maksim ORCID logoORCID: https://orcid.org/0000-0002-7776-1575, Fedorov, Maxim V. and Llinas, Antonio;
  • Item type:Article
    ID code:54059
    Dates:
    Date
    Event
    8 September 2015
    Published
    26 July 2015
    Published Online
    26 July 2015
    Accepted
    Notes: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 > Physics
    Depositing user: Pure Administrator
    Date deposited:25 Aug 2015 09:34
    Last modified:19 Nov 2024 01:07
    Related URLs:
    URI:https://strathprints.strath.ac.uk/id/eprint/54059
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