期刊
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
卷 10, 期 11, 页码 1155-1158出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/S0960-894X(00)00172-4
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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, r(2), 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. (C) 2000 Elsevier Science Ltd. All rights reserved.
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