@misc{10481/91738,
year = {2023},
month = {11},
url = {https://hdl.handle.net/10481/91738},
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 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.},
organization = {Grant PID2021-123278OB-I00 funded by MCIN/AEI/
10.13039/501100011033 and by “ERDF A way of making Europe”},
organization = {Projects
PDC2022-133370-I00 and TED2021-132020B-I00 funded by MCIN/AEI/ 10.13039/5011
00011033 and by European Union Next GenerationEU/PRTR},
organization = {Ministry of Economic Transformation, Industry, Knowledge and Universities from the
Andalusian government (PAIDI 2021: POSTDOC_21_00124)},
organization = {“Margarita Salas” grant (RR_A_2021_21), financed by the European Union
(NextGenerationEU)},
publisher = {Vilnius University},
keywords = {Virtual screening},
keywords = {Shape similarity},
keywords = {Meta-heuristic},
title = {An Effective Solution for Drug Discovery Based on the Tangram Meta-Heuristic and Compound Filtering},
doi = {10.15388/23-INFOR535},
author = {Calvo Cruz, Nicolás and Puertas Martín, Savíns and L. Redondo, Juana and M. Ortigosa, Pilar},
}