Supporting data and code for: Machine Learning analysis of protein-ligand interaction fingerprints (IF) extracted from tau-RAMD dissociation trajectories for inhibitors of HSP90

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 27 Mar 2019Publisher:ZenodoFunded by:EC | PRACE, EC | K4DD, EC | HBP SGA2

Authors: Daria B. Kokh; Tom Kaufmann; Bastian Kister; Rebecca C. Wade;

doi: 10.5281/zenodo.2652166 , 10.5281/zenodo.3240554 , 10.5281/zenodo.2611621

Supporting data and code for: Machine Learning analysis of protein-ligand interaction fingerprints (IF) extracted from tau-RAMD dissociation trajectories for inhibitors of HSP90

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Abstract

Supporting data and code for the manuscript: "Machine learning analysis of tauRAMD trajectories to decipher molecular determinants of drug-target residence times" of Kokh DB, Kaufman T, Kister B, Wade RC., (2019) submitted.

Related Organizations

Heidelberg University
Germany

Keywords

Machine Learning, structure-kinetic relationship (SKRs), drug-protein residence time, tauRAMD, drug-target binding kinetics

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