Scaffold Matcher: A CMA-ES based algorithm for identifying hotspot aligned peptidomimetic scaffolds (datasets)

DOI10.5281/zenodo.8422476Zenodo8422476MaRDI QIDQ6678943FDOQ6678943

Dataset published at Zenodo repository.

P. Douglas Renfrew, Kevin Drew, Erin R. Claussen, Christian Müller

Publication date: 9 October 2023

Copyright license: Creative Commons Attribution 4.0 International

Description

Datafiles used to reproduce the results in the Scaffold Matcher: A CMA-ES based algorithm for identifying hotspot aligned peptidomimetic scaffolds publication. Contains input files as well as files generated by the algorithm. Details can be found in the manuscript. SARSCoV19_mProFiles.zip : PDB formatted inputs and top model for SARS-CoV2 mPro. ScaffoldMatcherBenchmarkFiles_20230410.zip : PDB formatted benchmark inputs and top models.

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