An Effective Solution for Drug Discovery Based on the Tangram Meta-Heuristic and Compound Filtering Calvo Cruz, Nicolás Puertas Martín, Savíns L. Redondo, Juana M. Ortigosa, Pilar Virtual screening Shape similarity Meta-heuristic 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 2LGO- Pharmusing about a tenth of their computational budget without filtering. Activating it discards more than two thirds of the database while keeping the desired compounds. Thus, it is possible to consider molecular flexibility despite increasing the options. The implemented software package is public. 2024-05-14T08:02:12Z 2024-05-14T08:02:12Z 2023-11-07 journal article Nicolás C. Cruz, Savíns Puertas-Martín, Juana L. Redondo, Pilar M. Ortigosa, An Effective Solution for Drug Discovery Based on the Tangram Meta-Heuristic and Compound Filtering, Informatica 34(2023), no. 4, 743-769, DOI 10.15388/23-INFOR535 https://hdl.handle.net/10481/91738 10.15388/23-INFOR535 eng info:eu-repo/grantAgreement/EC/Next GenerationEU/PDC2022-133370-I00 info:eu-repo/grantAgreement/EC/Next GenerationEU/TED2021-132020B-I00 info:eu-repo/grantAgreement/EC/Next GenerationEU/RR_A_2021_21 http://creativecommons.org/licenses/by/4.0/ open access Atribución 4.0 Internacional Vilnius University