Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/jspui/handle/123456789/18907
Title: Ligand-Based Virtual Screening Using Tailored Ensembles: A Prioritization Tool for Dual A2A Adenosine Receptor Antagonists / Monoamine Oxidase B Inhibitors
Authors: Perez Castillo , Y.
Sanchez Rodriguez, A.
Keywords: Dual-target drugs
Virtual screening
MAO-B inhibitors
A2A adenosine receptors antagonist
Ensemble modeling
QSAR
metadata.dc.date.available: 2016-03-01
2017-06-16T22:02:35Z
Publisher: Current Pharmaceutical Design
Abstract: Virtual Screening methodologies have emerged as efficient alternatives for the discovery of new drug candidates. At the same time, ensemble methods are nowadays frequently used to overcome the limitations of employing a single model in ligand-based drug design. However, many applications of ensemble methods to this area do not consider important aspects related to both virtual screening and the modeling process. During the application of ensemble methods to virtual screening the proper validation of the models in virtual screening conditions is often neglected. Frequently, no analysis is performed of the diversity of the ensemble members or no considerations regarding the applicability domain of the base models are made. In this research we review basic concepts and definitions related to virtual screening. We comment recent applications of ensemble methods to ligand-based virtual screening highlighting their advantages and limitations. Next, we propose a method employing genetic algorithms optimization for the generation of virtual screening tailored ensembles that address the previously identified problems in the current applications of ensemble methods to virtual screening. Finally, the proposed methodology is successfully applied to the generation of ensemble models for the ligand-based virtual screening of dual target A2A adenosine receptor antagonists and MAO-B inhibitors as potential Parkinson�s disease therapeutics.
metadata.dc.identifier.other: 10.2174/1381612822666160302103542
URI: http://dspace.utpl.edu.ec/handle/123456789/18907
ISBN: 1381-6128
Other Identifiers: 10.2174/1381612822666160302103542
Other Identifiers: 10.2174/1381612822666160302103542
metadata.dc.language: Inglés
metadata.dc.type: Article
Appears in Collections:Artículos de revistas Científicas



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