Methodologies QSAR/QSPR/QSTR: Current state and perspectives

Authors
Maguna, Fabiana Paola; Nuñez, María Beatriz; Okulik, Nora Beatriz; Castro, Eduardo Alberto
Publication Year
2008
Language
English
Format
article
Status
Published version
Description
The structure-properties relationships have since long been considered a vital component of drug discovery and development, providing significant insights into the role of molecular properties in the biological activity of similar and unrelated compounds. The objective of this article is to describe the concepts and theories that form the foundation of the traditional and contemporary approaches to QSAR/QSPR/QSTR modeling. Relevant descriptors, observations and examples are presented, pointing out problems that may be encountered, suggesting alternative ways for avoiding pitfalls, and citing pertinent references that should be consulted for more details on specific applications. Consideration of the concepts outlined in this paper may facilitate future advancement of these methodologies and encourage the participation of scientists not presently engaged in this line of research, which is by necessity multi-disciplinary in nature.
Fil: Maguna, Fabiana Paola. Universidad Nacional del Nordeste. Facultad de Agroindustrias; Argentina
Fil: Nuñez, María Beatriz. Universidad Nacional del Nordeste. Facultad de Agroindustrias; Argentina
Fil: Okulik, Nora Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Nordeste. Facultad de Agroindustrias; Argentina
Fil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Subject
QSAR
MOLECULAR DESCRIPTORS
3D-Molecular Analysis
Drug development
Receptor binding
Otras Ciencias Químicas
Ciencias Químicas
CIENCIAS NATURALES Y EXACTAS
Access level
Restricted access
License
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repository
CONICET Digital (CONICET)
Institution
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identifier
oai:ri.conicet.gov.ar:11336/60124