A program to automate the discovery of drugs for West Nile and Dengue virus -- programmatic screening of over a billion compounds on PubChem, generation of drug leads and automated In Silico modelling
Ben Geoffrey A S, Akhil Sanker, Rafał Madaj, Mario Sergio Valdés Tresanco, Manish Upadhyay, Judith Gracia
The paper presents a Python program that screens over a billion compounds from PubChem using machine learning to generate drug leads for Dengue and West Nile viruses, followed by automated In Silico modelling of their interactions with methyltransferase targets.
Journal of Biomolecular Structure and Dynamics · Dec 4, 2020Peer-reviewedBioinformatics