Awesome Drug Discovery
A curated resource list of computational methods for drug discovery, covering molecular modeling tools, machine learning frameworks, databases, and open-source pipelines organized by application area.
Jan 16, 2024
How to build and validate 3D-QSAR models - Insights from Xu et al., 2020
A 3D-QSAR model maps aligned molecular fields onto potency. The statistics say whether it predicts. The contours say where a chemist might change the molecule. Both depend on the alignment.
Jan 13, 2024
How Long Should Molecular Dynamics Simulations Run? A Practical Guide
Practical ranges for protein–ligand MD, from 50 ns pose checks to microsecond-scale events, and the traces that tell you whether the run has settled.
Jan 9, 2023