Published in
Royal Society of Chemistry, Chemical Science, 44(11), p. 12036-12046, 2020
DOI: 10.1039/d0sc04641h
Links
Tools
Unveiling the molecular mechanism of SARS-CoV-2 main protease inhibition from 137 crystal structures using algebraic topology and deep learning
This paper is made freely available by the publisher.
Full text: Download
Preprint: archiving forbidden
Data provided by 
Abstract
By integrating algebraic topology and deep learning, we provide a reliable ranking of binding affinities, binding site analysis, and fragment decomposition for 137 SARS-CoV-2 main protease inhibitors.