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Very happy to share our latest effort: #VirtualScreening with #AutoDock covalent docking allows discovering new irreversible #SARSCoV2 Mpro Inhibitors. Giorgio Amendola @JCIM_ACS doi.org/10.1021/acs.jc…

We're thrilled to finally share our AI-based VS tool PyRMD with the community! pubs.acs.org/doi/10.1021/ac… #MachineLearning #DrugDiscovery #AI #DrugDesign #MedChem @JCIM_ACS

Over 70% Italians are fully vaccinated vs Covid-19. Thousands of Italians living in 🇺🇸 are eager to travel to 🇮🇹 & return. So many Italians wait to be allowed to travel to 🇺🇸for business & family reunion. We hope that safe Transatlantic travel both ways will be reestablished soon

With Giorgio Amendola we have developed the PyRMD2DOCK protocol, which uses PyRMD to perform #AI enhanced #VirtualScreening on ultra-large libraries using #AutoDock scores as training set. We'll talk about it at the #ACSSpring2022 American Chemical Society.#DrugDiscovery #CompChem #ChemTwitter

A fully funded #PhD position is available in my lab for students that graduated outside of Italy. Come work on the development and application #insilico methods for #CADD. Get in touch by email or DM for info. RT appreciated. #drugdesign #AI #Machinelearning #molecularmodeling