Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design

no code implementations • 5 Oct 2021 • Jie Li, Oufan Zhang, Yingze Wang, Kunyang Sun, Xingyi Guan, Dorian Bagni, Mojtaba Haghighatlari, Fiona L. Kearns, Conor Parks, Rommie E. Amaro, Teresa Head-Gordon

The viability of a new drug molecule is a time and resource intensive task that makes computer-aided assessments a vital approach to rapid drug discovery.

Drug Discovery Molecular Docking +1

Advances of Machine Learning in Molecular Modeling and Simulation

no code implementations • 1 Feb 2019 • Mojtaba Haghighatlari, Johannes Hachmann

In this review, we highlight recent developments in the application of machine learning for molecular modeling and simulation.

Data Analysis, Statistics and Probability Computational Physics