An Effective Solution for Drug Discovery Based on the Tangram Meta-Heuristic and Compound Filtering
Nicolás C. Cruz,
Savíns Puertas-Martín,
Juana L. Redondo
et al.
Abstract:Ligand-Based Virtual Screening accelerates and cheapens the design of new drugs. However, it needs efficient optimizers because of the size of compound databases. This work proposes a new method called Tangram CW. The proposal also encloses a knowledge-based filter of compounds. Tangram CW achieves comparable results to the state-of-the-art tools OptiPharm and 2L-GO-Pharm using about a tenth of their computational budget without filtering. Activating it discards more than two thirds of the database while keepi… Show more
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