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Prediction of drug solubility from Monte Carlo simulations.

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.

journal_name

Bioorg Med Chem Lett

journal_title

Bioorganic & medicinal chemistry letters

authors

Jorgensen WL,Duffy EM

doi

10.1016/s0960-894x(00)00172-4

subject

Has Abstract

pub_date

2000-06-05 00:00:00

pages

1155-8

issue

11

eissn

0960-894X

issn

1464-3405

pii

S0960-894X(00)00172-4

journal_volume

10

pub_type

杂志文章

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