A widely applicable set of descriptors
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1Chemical Computing Group Inc., 1255 University Street, Montreal, Quebec, Canada H3B 3X3. paul@chemcomp.com
Abstract:
Three sets of molecular descriptors computable from connection table information are defined. These descriptors are based on atomic contributions to van der Waals surface area, log P (octanol/water), molar refractivity, and partial charge. The descriptors are applied to the construction of QSAR/QSPR models for boiling point, vapor pressure, free energy of solvation in water, solubility in water, thrombin/trypsin/factor Xa activity, blood-brain barrier permeability, and compound classification. The wide applicability of these descriptors suggests uses in QSAR/QSPR, combinatorial library design, and molecular diversity work.
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