Desirability-Based Multi-Objective QSAR in Drug Discovery

Title:Desirability-Based Multi-Objective QSAR in Drug Discovery

Volume: 12 Issue: 10

Author(s): Maykel Cruz-Monteagudo, M. Natalia D.S. Cordeiro, Eduardo Tejera, Elena Rosa Dominguez and Fernanda Borges

Affiliation:

Keywords: MOOP-DESIRE methodology, desirability theory, multi-objective QSAR, drug discovery.

Abstract: The adjustment of multiple criteria in hit-to-lead identification and lead optimization is a major advance in drug discovery. Thus, the development of approaches able to handle additional criteria for the early simultaneous treatment of the most important properties determining the pharmaceutical profile of a drug candidate is an emergent issue in this area. In this paper, we review a desirability-based multi-objective QSAR method allowing the joint handling of multiple properties of interest in drug discovery: the MOOP-DESIRE methodology. This methodology adapts desirability theory concepts allowing the holistic modeling of the many and conflicting biological properties determining the therapeutic utility of a drug candidate. Here we survey their suitability for key tasks involving the use of chemoinformatics methods in medicinal chemistry and drug discovery.

Cite this article as:

Cruz-Monteagudo Maykel, D.S. Cordeiro Natalia M., Tejera Eduardo, Dominguez Rosa Elena and Borges Fernanda, Desirability-Based Multi-Objective QSAR in Drug Discovery, Mini-Reviews in Medicinal Chemistry 2012; 12 (10) . https://dx.doi.org/10.2174/138955712802762329