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Improving drug discovery through parallelism.
J Supercomput. 2023;79(9):9538-9557. doi: 10.1007/s11227-022-05014-0. Epub 2023 Jan 16.
J Supercomput. 2023.
PMID: 36687309
Free PMC article.
A two-layer mono-objective algorithm based on guided optimization to reduce the computational cost in virtual screening.
Ferrández MR, Puertas-Martín S, Redondo JL, Pérez-Sánchez H, Ortigosa PM.
Ferrández MR, et al. Among authors: puertas martin s.
Sci Rep. 2022 Jul 27;12(1):12769. doi: 10.1038/s41598-022-16913-w.
Sci Rep. 2022.
PMID: 35896716
Free PMC article.
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Is high performance computing a requirement for novel drug discovery and how will this impact academic efforts?
Puertas-Martín S, Banegas-Luna AJ, Paredes-Ramos M, Redondo JL, Ortigosa PM, Brovarets' OO, Pérez-Sánchez H.
Puertas-Martín S, et al.
Expert Opin Drug Discov. 2020 Sep;15(9):981-986. doi: 10.1080/17460441.2020.1758664. Epub 2020 Apr 29.
Expert Opin Drug Discov. 2020.
PMID: 32345062
No abstract available.
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BRUSELAS: HPC Generic and Customizable Software Architecture for 3D Ligand-Based Virtual Screening of Large Molecular Databases.
Banegas-Luna AJ, Cerón-Carrasco JP, Puertas-Martín S, Pérez-Sánchez H.
Banegas-Luna AJ, et al. Among authors: puertas martin s.
J Chem Inf Model. 2019 Jun 24;59(6):2805-2817. doi: 10.1021/acs.jcim.9b00279. Epub 2019 May 23.
J Chem Inf Model. 2019.
PMID: 31074975
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OptiPharm: An evolutionary algorithm to compare shape similarity.
Puertas-Martín S, Redondo JL, Ortigosa PM, Pérez-Sánchez H.
Puertas-Martín S, et al.
Sci Rep. 2019 Feb 4;9(1):1398. doi: 10.1038/s41598-018-37908-6.
Sci Rep. 2019.
PMID: 30718737
Free PMC article.
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