Overview of QSAR modelling in rational drug design

• Type: Chapter or Part of a Book
• Date: 2012

Authors

Luan, F (Author) Other; Cordeiro, MNDS (Author) FCUP

Book

Title: Recent Trends on QSAR in the Pharmaeutical Perceptions

Pages: 194-241

ISBN: 9781608054336

Indexing

ISI Web of Knowledge

Scopus - 6 Citations

Other information

Authenticus ID: P-008-AJW

DOI: 10.2174/978160805379711201010194

Abstract (EN): Drug development is a long and time-consuming process, which can take anaverage time of 10 years for the identification of one lead compound to be further testedin the preclinical phases. Quantitative Structure-Activity Relationships (QSAR)-basedtechniques are valuable tools for shortening the time of lead compound identification,but also for focusing and limiting the time-costly synthetic activities andbiological/ADMET evaluations. This review reports an overview of the current researchand potential applications of QSAR modelling tools in rational drug design. The chapteris set out in the same order in which QSAR models are generally built up, starting fromthe setup of the dataset for modelling, assembly of typical molecular descriptors andselection routes, followed on by an outline of the commonly used techniques forestablishing the QSAR models and lastly, by a discussion of the most useful proceduresfor reliability and uncertainty assessment of the models for regulatory purposes.

Language: English

Type (Professor's evaluation): Scientific