INVESTIGADORES
OTERO Marcelo Javier
congresos y reuniones científicas
Título:
A Novel Way to Discover New Steroidal Acetylcholinesterase Inhibitors Combining Data Science and Molecular Modelling
Autor/es:
DANTE STRATICO; ARROYO MAÑEZ, PAU; MARCELO JAVIER OTERO; VICTORIA RICHMOND
Lugar:
Ciudad de México
Reunión:
Conferencia; LatinXChem2021; 2021
Institución organizadora:
LatinXchem.org
Resumen:
On the way to the discovery of new drugs for Alzheimer´s disease treatment, after a virtual screening of a steroidal compound library, the binding free energy criterion acquired after a molecular docking is not always enough to narrow down a list of candidates and many times, we ask ourselves: What compounds are the most promising? We found a strategy to answer this question by combining molecular modelling tools and data science to discover new steroidal acetylcholinesterase inhibitors.
