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...

Full description

Saved in:
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
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ObjectType-Article-1
ObjectType-Feature-2
ISSN:1093-3263
1873-4243
DOI:10.1016/S1093-3263(00)00068-1