Simon Bray

Publication Activity (10 Years)

Years Active: 2019-2022
Publications (10 Years): 6

Top Topics

Mass Spectrometry Data

Machine Learning

Molecular Dynamics

Virtual Screening

Top Venues

J. Cheminformatics

J. Chem. Inf. Model.

PLoS Comput. Biol.

Publications

Simon Bray, Victor Tänzel, Steffen Wolf
Ligand Unbinding Pathway and Mechanism Analysis Assisted by Machine Learning and Graph Methods. J. Chem. Inf. Model. 62 (19) (2022)
Simon Bray, Tim Dudgeon, Rachael Skyner, Rolf Backofen, Björn A. Grüning, Frank von Delft
Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease. J. Cheminformatics 14 (1) (2022)
Qiang Gu, Anup Kumar, Simon Bray, Allison Creason, Alireza Khanteymoori, Vahid Jalili, Björn A. Grüning, Jeremy Goecks
Galaxy-ML: An accessible, reproducible, and scalable machine learning toolkit for biomedicine. PLoS Comput. Biol. 17 (6) (2021)
Simon Bray, Xavier Lucas, Anup Kumar, Björn A. Grüning
The ChemicalToolbox: reproducible, user-friendly cheminformatics analysis on the Galaxy platform. J. Cheminformatics 12 (1) (2020)
Simon Bray, Tharindu Senapathi, Christopher B. Barnett, Björn A. Grüning
Intuitive, reproducible high-throughput molecular dynamics in Galaxy: a tutorial. J. Cheminformatics 12 (1) (2020)
Tharindu Senapathi, Simon Bray, Christopher B. Barnett, Björn A. Grüning, Kevin J. Naidoo
Biomolecular Reaction and Interaction Dynamics Global Environment (BRIDGE). Bioinform. 35 (18) (2019)