Editorial: Molecular Dynamics and Machine Learning in Drug Discovery

Front Mol Biosci. 2021 Apr 13:8:673773. doi: 10.3389/fmolb.2021.673773. eCollection 2021.

Sergio Decherchi^{1

2}, Francesca Grisoni³, Pratyush Tiwary⁴, Andrea Cavalli^{1

5}

¹ Fondazione Istituto Italiano di Tecnologia, Genoa, Italy.
² BiKi Technologies s.r.l., Genoa, Italy.
³ Department of Biomedical Engineering, Eindhoven University of Technology, Eindhoven, Netherlands.
⁴ Department of Chemistry and Biochemistry, Institute for Physical Science and Technology, University of Maryland, College Park, MD, United States.
⁵ Department of Pharmacy and Biotechnology (FaBiT), Alma Mater Studiorum - University of Bologna, Bologna, Italy.

No abstract available

Keywords: computational chemistry (molecular design); drug discovery; machine learning; molecular dynamics; physics-based models.

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