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Updated: Jan 29, 2026

Molecular Evolution of the Tre Recombinase
Published on: May 29, 2008
DesMol2, an Effective Tool for the Construction of Molecular Libraries and Its Application to QSAR Using Molecular
Inma García-Pereira1, Riccardo Zanni2, Maria Galvez-Llompart3,4
1Institute of Robotics and Information and Communication Technologies (IRTIC), University of Valencia, 46100 Valencia, Spain. inmaculada.garcia-pereira@uv.es.
Abstract:
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.
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