Machine Learning Analysis of τRAMD Trajectories to Decipher Molecular Determinants of Drug-Target Residence Times

Daria B. Kokh
Tom Kaufmann
Bastian Kister
Rebecca C. Wade

Publication date

March 2019

DOI

Abstract

The manuscript, supporting data and codes 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., Front. Mol. Biosci., 24 May 2019 | https://doi.org/10.3389/fmolb.2019.00036 fmolb-06-00036.pdf - paper HSP90.tar.gz - topology and coordinate files for all complexes used in RAMD simulations ML-HSP90-v2.1.tar.gz - scripts and input data for ML analysis of ligand dissociation reported in the pape

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Machine Learning Analysis of τRAMD Trajectories to Decipher Molecular Determinants of Drug-Target Residence Times

Abstract

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Machine Learning Analysis of τRAMD Trajectories to Decipher Molecular Determinants of Drug-Target Residence Times

Abstract

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