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| - Development and Use of Hydrophobic Surface Area (HSA) Descriptors forComputer-Assisted Quantitative Structure−Activity and Structure−PropertyRelationship Studies
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| - A new series of 25 whole-molecule molecular structure descriptors are proposed. The new descriptors aretermed Hydrophobic Surface Area, or HSA descriptors, and are designed to capture information regardingthe structural features responsible for hydrophobic and hydrophilic intermolecular interactions. The utilityof the HSAs in capturing this type of information is demonstrated using two properties that have a knownhydrophobic component. The first study involves the modeling of the inhibition of Gram-positive bacteriacell growth of a series of biarylamides. The second application involves the study of the blood-brain barrierpenetration of a diverse series of drug molecules. In both cases, the HSAs are shown to effectively captureinformation related to the hydrophobic components of these two properties. Additional evaluation of thenew class of descriptors shows them to be unique in their ability to measure hydrophobic features amonga diverse set of conventional structural descriptors. The HSAs are evaluated regarding their sensitivity toconformational changes and are found to be similar in that regard to other widely used molecular descriptors.
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