Three-dimensional molecular descriptors and a novel QSAR method.
نویسندگان
چکیده
A novel set of molecular descriptors suitable for use in quantitative structure-activity relationships and related methods is described. These descriptors are a smooth and interpretable representation of atomic physicochemical property values and intramolecular atom pair distances. Distance atomic physicochemical parameter energy relationships (DAPPER), a novel structure-activity relationship (QSAR) method using these descriptors, is validated on standard datasets.
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ورودعنوان ژورنال:
- Journal of molecular graphics & modelling
دوره 21 3 شماره
صفحات -
تاریخ انتشار 2002