Prediction of drug solubility from Monte Carlo simulations

by: William L Jorgensen, Erin M Duffy

Bioorganic & Medicinal Chemistry Letters, Vol. 10, No. 11. (5 June 2000), pp. 1155-1158.

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Abstract

Monte Carlo statistical mechanics simulations have been carried out for 150 organic solutes in water. Physically significant descriptors such as the solvent-accessible surface area, numbers of hydrogen bonds, and indices for cohesive interactions in solids are correlated with pharmacologically important properties including octanol/water partition coefficient (log P) and aqueous solubility (log S). The regression equation for log S only requires five descriptors to provide a correlation coefficient, r2, of 0.9 and rms error of 0.7 for the 150 solutes. The descriptors can form a basis for structural modifications to guide an analogue's properties into desired ranges.

@article{citeulike:3039316, abstract = {Monte Carlo statistical mechanics simulations have been carried out for 150 organic solutes in water. Physically significant descriptors such as the solvent-accessible surface area, numbers of hydrogen bonds, and indices for cohesive interactions in solids are correlated with pharmacologically important properties including octanol/water partition coefficient (log P) and aqueous solubility (log S). The regression equation for log S only requires five descriptors to provide a correlation coefficient, r2, of 0.9 and rms error of 0.7 for the 150 solutes. The descriptors can form a basis for structural modifications to guide an analogue's properties into desired ranges.}, author = {Jorgensen, William L. and Duffy, Erin M. }, citeulike-article-id = {3039316}, doi = {http://dx.doi.org/10.1016/S0960-894X(00)00172-4}, journal = {Bioorganic \& Medicinal Chemistry Letters}, month = {June}, number = {11}, pages = {1155--1158}, posted-at = {2008-07-24 12:58:04}, priority = {0}, title = {Prediction of drug solubility from Monte Carlo simulations}, url = {http://dx.doi.org/10.1016/S0960-894X(00)00172-4}, volume = {10}, year = {2000} }

RIS record

TY - JOUR ID - citeulike:3039316 L3 - citeulike-article-id:3039316 TI - Prediction of drug solubility from Monte Carlo simulations JF - Bioorganic & Medicinal Chemistry Letters VL - 10 IS - 11 SP - 1155 EP - 1158 N2 - Monte Carlo statistical mechanics simulations have been carried out for 150 organic solutes in water. Physically significant descriptors such as the solvent-accessible surface area, numbers of hydrogen bonds, and indices for cohesive interactions in solids are correlated with pharmacologically important properties including octanol/water partition coefficient (log P) and aqueous solubility (log S). The regression equation for log S only requires five descriptors to provide a correlation coefficient, r2, of 0.9 and rms error of 0.7 for the 150 solutes. The descriptors can form a basis for structural modifications to guide an analogue's properties into desired ranges. AU - Jorgensen, William AU - Duffy, Erin PY - 2000/06/05/ UR - http://dx.doi.org/10.1016/S0960-894X(00)00172-4 ER -

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