Bridging chemical and biological space: QSAR probing using 3D molecular descriptors

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

Authors

Cordeiroa, MNDS (Author) FCUP; Borges, F (Author) FCUP; Helguera, AM (Author) Other

Book

Title: Recent Trends on QSAR in the Pharmaeutical Perceptions

Pages: 119-193

ISBN: 9781608054336

Indexing

ISI Web of Knowledge

Scopus - 2 Citations

Other information

Authenticus ID: P-008-3MF

DOI: 10.2174/978160805379711201010119

Abstract (EN): Quantitative Structure-Activity Relationships (QSAR) modeling tools play acritical role today in both drug design and environmental sciences. QSAR modeling seeksto discover and use mathematical relationships between molecular properties of thecompounds (descriptors) and the often complex activity of interest. An extensive numberof molecular descriptors exist which can and have been used to model a wide range oftarget activities. This complicates the task of selecting those that will be more suitable,especially when one tries to define an accurate, robust, predictive and (most importantly)interpretable model. Lately, recognition of the importance of the three-dimensionally (3D)structure and stereochemistry of molecules to their biological activity, and awareness of thelimitations of classical approaches, led to many attempts to generate 3D descriptors eitheras a complement for 2D-QSAR models or for standalone 3D-QSAR models. This reviewdescribes the 3D descriptors available in the DRAGON software along with theirsuccessful applications primarily in Medicinal Chemistry, updating a previously publishedpaper in Current Topics in Medicinal Chemistry (Helguera, A.M.; Combes, R.D.;González, M.P.; Cordeiro, M.N.D.S., 2008, 8, 1628-1655).

Language: English

Type (Professor's evaluation): Scientific