supplementary materials · Zenodo (CERN European Organization for Nuclear Research)
This dataset contains supplementary computational data supporting the evaluation of CHEMBL100076 as a multi-target inhibitor for metastatic castration-resistant prostate cancer (mCRPC). The provided files include comprehensive molecular docking scores against primary oncogenic targets, extended molecular dynamics simulation plots derived from 100 ns trajectories, and short trajectory visualization videos illustrating the dynamic stability of the ligand-protein complexes. The raw, uncompressed 100 ns atomic coordinate trajectories (.xtc/.trr) and intermediate configuration files are excluded due to file size constraints but can be replicated using the structural identifiers and simulation parameters detailed in the main manuscript's methodology.
This page summarises published work. The authoritative version sits with the publisher.
DOI: 10.5281/zenodo.21958517
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