Faculty of Biology and Medicine at University of Lausanne and Lausanne University Hospital

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Published June 27, 2023 | Version v1
Dataset Open

Benchmark Data Set for Two-Step Covalent Docking with Attracting Cavities

Authors/Creators

  • 1. SIB Swiss Institute of Bioinformatics
  • 2. University of Lausanne (UNIL)

Description

This repository contains relevant data from the study:

M. Goullieux, V. Zoete, U.F. Roehrig
Two-Step Covalent Docking with Attracting Cavities


 

Notes

This research was funded by the Swiss National Science Foundation (SNSF, grant No. 184993).

Files

Files (570.0 MB)

Name Size
md5:c993413150c01c8660294006b05e545a
1.2 kB Download
md5:6306c560996308ab28a536b980ce3371
105.1 kB Download
md5:928990d16f27cdaa36a009b2261e97cc
19.1 kB Download
md5:208f8073cccfc4add1f0eb9758eb677d
569.8 MB Download

Additional details

Funding

Swiss National Science Foundation
Attracting Cavities with Quantum Interactions (ACQUAINT): QM/MM Docking of Covalent and Noncovalent Ligands 200021_184993