DesMol2, an Effective Tool for the Construction of Molecular Libraries and Its Application to QSAR Using Molecular Topology

DesMol2, an Effective Tool for the Construction of Molecular Libraries and Its Application to QSAR Using Molecular Topology

A web application, DesMol2, which offers two main functionalities, is presented: the construction of molecular libraries and the calculation of topological indices. These functionalities are explained through a practical example of research of active molecules to the formylpeptide receptor (FPR), a...

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Bibliographic Details
Main Authors: Inma García-Pereira, Riccardo Zanni, Maria Galvez-Llompart, Jorge Galvez, Ramón García-Domenech
Format: Article
Language:English
Published: MDPI AG 2019-02-01
Series:Molecules
Subjects:
DesMol2
topology descriptors
molecular libraries
multilinear regression analysis
linear discriminant analysis
Alzheimer’s disease
Online Access:https://www.mdpi.com/1420-3049/24/4/736

Internet

https://www.mdpi.com/1420-3049/24/4/736

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