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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Bibliographic Details
Published in:	Journal of molecular graphics & modelling Vol. 18; no. 4-5; pp. 464 - 477
Main Author:	Labute, Paul
Format:	Journal Article
Language:	English
Published:	United States Elsevier Inc 01.08.2000
Subjects:	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 Access:	Get full text
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