A widely applicable set of descriptors.
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.
Labute
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Chemical Computing Group Inc., 1255 University Street, Montreal, Quebec, Canada H3B 3X3. paul@chemcomp.com
D001812:Blood-Brain Barrier; D016208:Databases, Factual; D015195:Drug Design; D065427:Factor Xa Inhibitors; D066298:In Vitro Techniques; D008956:Models, Chemical; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D012995:Solubility; D013816:Thermodynamics; D013917:Thrombin / Q000037:antagonists & inhibitors; D014361:Trypsin Inhibitors / Q000737:chemistry / Q000494:pharmacology; D014867:Water
D065427:Factor Xa Inhibitors; D014361:Trypsin Inhibitors; D014867:Water; D013917:Thrombin