Skip to main content

A CLOUD APPLICATION PLATFORM FOR RATIONAL DRUG DISCOVERY USING HIGH THROUGHPUT MOLECULAR DYNAMICS

Deliverables

Tutorials to install and use the web-application

Tutorials to install and use the web-application.

Tutorial for allosteric pocket definition by MD simulations

Tutorial for allosteric pocket definition by MD simulations

Tutorial and manual for fragment binding kinetics

Tutorial and manual for fragment binding kinetics

Searching for OpenAIRE data...

Publications

Parameterization of small molecules through machine-learned quantum energies and forces

Author(s): S. Doerr, R. Galvelis, J. Damas, D. Lemm, T. Giorgino, M. Harvey, G. De Fabritiis
Published in: Submitted to - Machine Learning for Molecules and Materials, NIPS 2018 Workshop (Dec 2018), 2018
Publisher: NIPS