Browsing GI-RNASA - Artigos by Subject "Cheminformatics"

Now showing items 1-2 of 2

    • 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 ...