Drug discovery with explainable artificial intelligence [article]

José Jiménez-Luna, Francesca Grisoni, Gisbert Schneider
2020 arXiv   pre-print
Deep learning bears promise for drug discovery, including advanced image analysis, prediction of molecular structure and function, and automated generation of innovative chemical entities with bespoke properties. Despite the growing number of successful prospective applications, the underlying mathematical models often remain elusive to interpretation by the human mind. There is a demand for 'explainable' deep learning methods to address the need for a new narrative of the machine language of
more » ... e molecular sciences. This review summarizes the most prominent algorithmic concepts of explainable artificial intelligence, and dares a forecast of the future opportunities, potential applications, and remaining challenges.
arXiv:2007.00523v2 fatcat:vwbm5ctaengetbsrkqjf54hoei