DesMol2, an Effective Tool for the Construction of Molecular Libraries and Its Application to QSAR Using Molecular Topology
Inma García-Pereira,
Riccardo Zanni,
Maria Galvez-Llompart,
Jorge Galvez,
Ramón García-Domenech
Affiliations
Inma García-Pereira
Institute of Robotics and Information and Communication Technologies (IRTIC), University of Valencia, 46100 Valencia, Spain
Riccardo Zanni
Molecular Topology and Drug Design Unit, Department of Physical Chemistry, University of Valencia, Avenida V.A. Estelles s/n, Burjassot, 46100 Valencia, Spain
Maria Galvez-Llompart
Molecular Topology and Drug Design Unit, Department of Physical Chemistry, University of Valencia, Avenida V.A. Estelles s/n, Burjassot, 46100 Valencia, Spain
Jorge Galvez
Molecular Topology and Drug Design Unit, Department of Physical Chemistry, University of Valencia, Avenida V.A. Estelles s/n, Burjassot, 46100 Valencia, Spain
Ramón García-Domenech
Molecular Topology and Drug Design Unit, Department of Physical Chemistry, University of Valencia, Avenida V.A. Estelles s/n, Burjassot, 46100 Valencia, Spain
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 receptor associated with chronic inflammation in systemic amyloidosis and Alzheimer’s disease. Starting from a data(base) of 106 dioxopiperazine pyrrolidin piperazine derivatives and their respective constant values of binding affinity to FPR, multilinear regression and discriminant analyses are performed to calculate several predictive topological-mathematical models. Next, using the DesMol2 application, a molecular library consisting of 6,120 molecules is built and performed for each predictive model. The best potential active candidates are selected and compared with results from other previous works.
