Artificial intelligence–enabled virtual screening of ultra-large chemical libraries with deep docking
Francesco Gentile, Jean Charle Yaacoub, James Gleave, Michael Fernández, Anh‐Tien Ton, Fuqiang Ban, Abraham C. Stern, Artem Cherkasov
Topics & Concepts
Virtual screeningComputer scienceWorkflowChemical databaseDocking (animal)Drug discoveryBioinformaticsDatabaseBiologyNursingMedicineComputational Drug Discovery MethodsMachine Learning in Materials ScienceChemical Synthesis and Analysis