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...

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Veröffentlicht in:Journal of molecular graphics & modelling Jg. 18; H. 4-5; S. 464 - 477
1. Verfasser: Labute, Paul
Format: Journal Article
Sprache:Englisch
Veröffentlicht: United States Elsevier Inc 01.08.2000
Schlagworte:
Blood
Blood-Brain Barrier
Brain
Combinatorial mathematics
Computer systems programming
Database systems
Databases, Factual
Drug Design
Factor Xa Inhibitors
In Vitro Techniques
Mathematical models
Models, Chemical
molecular descriptors
molecular diversity
Molecular Structure
QSAR
Quantitative Structure-Activity Relationship
Solubility
Thermodynamics
Thrombin - antagonists & inhibitors
Trypsin Inhibitors - chemistry
Trypsin Inhibitors - pharmacology
Van der Waals forces
Water
molecular descriptors
QSAR
molecular diversity
ISSN:1093-3263, 1873-4243
Online-Zugang:Volltext
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Zusammenfassung: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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ISSN:1093-3263
1873-4243
DOI:10.1016/S1093-3263(00)00068-1