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Improving the accuracy and convergence of drug permeation simulations via machine-learned collective variables.

The Journal of chemical physics
Understanding the permeation of biomolecules through cellular membranes is critical for many biotechnological applications, including targeted drug delivery, pathogen detection, and the development of new antibiotics. To this end, computer simulation...

MANORAA: A machine learning platform to guide protein-ligand design by anchors and influential distances.

Structure (London, England : 1993)
The MANORAA platform uses structure-based approaches to provide information on drug design originally derived from mapping tens of thousands of amino acids on a grid. In-depth analyses of the pockets, frequently occurring atoms, influential distances...