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A review on machine learning approaches and trends in drug discovery.
Comput Struct Biotechnol J. 2021 Aug 12;19:4538-4558. doi: 10.1016/j.csbj.2021.08.011. eCollection 2021.
Comput Struct Biotechnol J. 2021.
PMID: 34471498
Free PMC article.
Review.
MCDCalc: Markov Chain Molecular Descriptors Calculator for Medicinal Chemistry.
Carracedo-Reboredo P, Corona R, Martinez-Nunes M, Fernandez-Lozano C, Tsiliki G, Sarimveis H, Aranzamendi E, Arrasate S, Sotomayor N, Lete E, Munteanu CR, González-Díaz H.
Carracedo-Reboredo P, et al.
Curr Top Med Chem. 2020;20(4):305-317. doi: 10.2174/1568026620666191226092431.
Curr Top Med Chem. 2020.
PMID: 31878856
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MATEO: intermolecular α-amidoalkylation theoretical enantioselectivity optimization. Online tool for selection and design of chiral catalysts and products.
Carracedo-Reboredo P, Aranzamendi E, He S, Arrasate S, Munteanu CR, Fernandez-Lozano C, Sotomayor N, Lete E, González-Díaz H.
Carracedo-Reboredo P, et al.
J Cheminform. 2024 Jan 23;16(1):9. doi: 10.1186/s13321-024-00802-7.
J Cheminform. 2024.
PMID: 38254200
Free PMC article.
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