An Infrastructure to Mine Molecular Descriptors for Ligand Selection on Virtual Screening
Joint Authors
Seus, Vinicius Rosa
Perazzo, Giovanni Xavier
Winck, Ana T.
Werhli, Adriano V.
Machado, Karina S.
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-04-09
Country of Publication
Egypt
No. of Pages
9
Main Subjects
Abstract EN
The receptor-ligand interaction evaluation is one important step in rational drug design.
The databases that provide the structures of the ligands are growing on a daily basis.
This makes it impossible to test all the ligands for a target receptor.
Hence, a ligand selection before testing the ligands is needed.
One possible approach is to evaluate a set of molecular descriptors.
With the aim of describing the characteristics of promising compounds for a specific receptor we introduce a data warehouse-based infrastructure to mine molecular descriptors for virtual screening (VS).
We performed experiments that consider as target the receptor HIV-1 protease and different compounds for this protein.
A set of 9 molecular descriptors are taken as the predictive attributes and the free energy of binding is taken as a target attribute.
By applying the J48 algorithm over the data we obtain decision tree models that achieved up to 84% of accuracy.
The models indicate which molecular descriptors and their respective values are relevant to influence good FEB results.
Using their rules we performed ligand selection on ZINC database.
Our results show important reduction in ligands selection to be applied in VS experiments; for instance, the best selection model picked only 0.21% of the total amount of drug-like ligands.
American Psychological Association (APA)
Seus, Vinicius Rosa& Perazzo, Giovanni Xavier& Winck, Ana T.& Werhli, Adriano V.& Machado, Karina S.. 2014. An Infrastructure to Mine Molecular Descriptors for Ligand Selection on Virtual Screening. BioMed Research International،Vol. 2014, no. 2014, pp.1-9.
https://search.emarefa.net/detail/BIM-463694
Modern Language Association (MLA)
Seus, Vinicius Rosa…[et al.]. An Infrastructure to Mine Molecular Descriptors for Ligand Selection on Virtual Screening. BioMed Research International No. 2014 (2014), pp.1-9.
https://search.emarefa.net/detail/BIM-463694
American Medical Association (AMA)
Seus, Vinicius Rosa& Perazzo, Giovanni Xavier& Winck, Ana T.& Werhli, Adriano V.& Machado, Karina S.. An Infrastructure to Mine Molecular Descriptors for Ligand Selection on Virtual Screening. BioMed Research International. 2014. Vol. 2014, no. 2014, pp.1-9.
https://search.emarefa.net/detail/BIM-463694
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-463694