Enrichment metrics for the identification of stabilizers of the telomeric G quartet using genetic algorithm
Authors: Correa Melissa , Solorzano Santiago 
Published: August 2020

In this study a combination of computer tools for coupling and virtual screening is detailed, in 108 active molecules and 3620 decoys to find stabilizers for G quadruplex (G4). To have more precise results, combinations of coupling programs with fifteen energy scoring functions were applied. The validation and evaluation of the metrics was done with the CompScore genetic algorithm. The results showed an increase in BEDROC and EF of 50% compared to other strategies, as well as reflecting early recognition of active molecules. From these results it is possible to work with the molecules that showed a good early recognition and evaluate their effect as G4 stabilizers. This ensures more efficient and accurate results in the preclinical stage for the development of anticancer drugs.

Keywords: Enrichment metrics; telomere; G quadruplex (G4); CompScore.

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