Simon Bray

According to our database, Simon Bray authored at least 7 papers between 2019 and 2023.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2023

Developing a workflow management system for fragment-based virtual screening

Simon Bray

PhD thesis, 2023

2022

Ligand Unbinding Pathway and Mechanism Analysis Assisted by Machine Learning and Graph Methods.

Simon Bray, Victor Tänzel, Steffen Wolf

J. Chem. Inf. Model., 2022

Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease.

Simon Bray, Tim Dudgeon, Rachael Skyner, Rolf Backofen, Björn A. Grüning, Frank von Delft

J. Cheminformatics, 2022

2021

Galaxy-ML: An accessible, reproducible, and scalable machine learning toolkit for biomedicine.

Qiang Gu, Anup Kumar, Simon Bray, Allison Creason, Alireza Khanteymoori, Vahid Jalili, Björn A. Grüning, Jeremy Goecks

PLoS Comput. Biol., 2021

2020

Intuitive, reproducible high-throughput molecular dynamics in Galaxy: a tutorial.

Simon Bray, Tharindu Senapathi, Christopher B. Barnett, Björn A. Grüning

J. Cheminformatics, 2020

The ChemicalToolbox: reproducible, user-friendly cheminformatics analysis on the Galaxy platform.

Simon Bray, Xavier Lucas, Anup Kumar, Björn A. Grüning

J. Cheminformatics, 2020

2019

Biomolecular Reaction and Interaction Dynamics Global Environment (BRIDGE).

Tharindu Senapathi, Simon Bray, Christopher B. Barnett, Björn A. Grüning, Kevin J. Naidoo

Bioinform., 2019