Energy-entropy multiscale cell correlation method to predict toluene–water log <i>P</i> in the SAMPL9 challenge-Reference-Cited by-同舟云学术

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Energy-entropy multiscale cell correlation method to predict toluene–water log P in the SAMPL9 challenge

Published:2023 Issue:40 Volume:25 Page:27524-27531
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ali Hafiz Saqib¹^ORCID,Henchman Richard H²^ORCID

Affiliation:

1. Chemistry Research Laboratory, Department of Chemistry and the INEOS Oxford Institute for Antimicrobial Research, University of Oxford, 12 Mansfield Road, Oxford OX1 3TA, UK

2. Sydney Medical School, Faculty of Medicine and Health, University of Sydney, Sydney, Australia

Abstract

The energy-entropy multiscale cell correlation (EE-MCC) method is used to calculate toluene–water log P values of the 16 drug molecules in the SAMPL9 physical properties challenge.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP03076H

Reference64 articles.

1. Prediction of Solubility of Drugs and Other Compounds in Organic Solvents

2. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1

3. Lead- and drug-like compounds: the rule-of-five revolution

4. Calculating log Poct from structures

5. Octanol‐Water Partition Coefficients of Simple Organic Compounds

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