Compound Screening with Deep Learning for Neglected Diseases: Leishmaniasis
Proceedings of the 16th Machine Learning in Computational Biology meeting, PMLR 165:47-57, 2022.
Deep learning provides a tool for improving screening of candidates for drug re- purposing to treat neglected diseases. We show how a new pipeline can be devel- oped to address the needs of repurposing for Leishmaniasis. In combination with traditional molecular docking techniques, this allows top candidates to be selected and analyzed, including for molecular descriptor similarity.