Browsing by Author "Carracedo-Reboredo, Paula"
Now showing items 1-4 of 4
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A review on machine learning approaches and trends in drug discovery
Carracedo-Reboredo, Paula; Liñares Blanco, Jose; Rodríguez-Fernández, Nereida; Cedrón, Francisco; Novoa, Francisco; Carballal, Adrián; Maojo, Víctor; Pazos, A.; Fernández-Lozano, Carlos (Research Network of Computational and Structural Biotechnology, 2021)Abstract: Drug discovery aims at finding new compounds with specific chemical properties for the treatment of diseases. In the last years, the approach used in this search presents an important component in computer science ... -
MATEO: intermolecular α-amidoalkylation theoretical enantioselectivity optimization. Online tool for selection and design of chiral catalysts and products
Carracedo-Reboredo, Paula; Aranzamendi, Eider; He, Shan; Arrasate, Sonia; Munteanu, Cristian-Robert; Fernández-Lozano, Carlos; Sotomayor, Nuria; Lete, Esther; González-Díaz, Humberto (BMC, 2024-01-23)[Absctract]: The enantioselective Brønsted acid-catalyzed α-amidoalkylation reaction is a useful procedure is for the production of new drugs and natural products. In this context, Chiral Phosphoric Acid (CPA) catalysts ... -
Modelos bioinformáticos para la predicción de compuestos biológicamente activos en cáncer de colon
Carracedo-Reboredo, Paula (2023)[Resumen] Para el descubrimiento de fármacos es necesario encontrar nuevos compuestos con propiedades químicas especificas que permitan el tratamiento de enfermedades. En los últimos anos, el enfoque utilizado en esta ... -
Web Server and R Library for the Calculation of Markov Chains Molecular Descriptors
Carracedo-Reboredo, Paula; Munteanu, Cristian-Robert; González-Díaz, Humberto; Fernández-Lozano, Carlos (MDPI AG, 2020-08-20){Abstract] Markov Chain Molecular Descriptors (MCDs) have been largely used to solve Cheminformatics problems. The software to perform the calculation is not always available for general users. In this work, we developed ...
