title: A widely applicable set of descriptors.
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.
authors.affiliation: Chemical Computing Group Inc., 1255 University Street, Montreal, Quebec, Canada H3B 3X3. paul@chemcomp.com
authors.forename: P
authors.initials: P
authors.lastname: Labute
mesh_terms: 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
chemical_list: D065427:Factor Xa Inhibitors; D014361:Trypsin Inhibitors; D014867:Water; D013917:Thrombin