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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