Current Computer Aided-Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811


QSAR Multi-Target in Drug Discovery: A Review

Author(s): Riccardo Zanni, María Galvez-Llompart, Jorge Galvez and Ramon García-Domenech

Affiliation: Molecular Connectivity and Drug Design Research Unit, Department of Physical Chemistry, Faculty of Pharmacy, University of Valencia, Avda. V.A. Estellés, s/n, 46100 Burjassot, Valencia, Spain.


The main purpose of the present review is to summarize the most significant works up to date in the field of multi-target QSAR (mt-QSAR), in order to emphasize the importance that this technique has acquired over the last decade. Unlike traditional QSAR techniques, mt-QSAR permits to calculate the probability of activity of a given compound against different biological or pharmacological targets. In simple terms, a single equation for multiple outputs.

To emphasize more the importance of the mt-QSAR in the field of drug discovery, we also present a novel mt-QSAR model, made on purpose by our research group, for the prediction of the susceptibility of Gram + and Gram – anaerobic bacteria.

Keywords: Anaerobic bacteria, molecular topology, multi-target QSAR.

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Article Details

Page: [129 - 136]
Pages: 8
DOI: 10.2174/157340991002140708105124