software · Zenodo (CERN European Organization for Nuclear Research)
Reproducible in silico workflow for prioritizing covalent natural-product candidates: Michael-acceptor filtering, dual covalent docking, MM-GBSA, and a multi-descriptor DFT reactivity analysis, demonstrated against falcipain-2 and falcipain-3. Adds executed validation analyses: retrospective FP-2 enrichment benchmark (with bootstrap CIs and a warhead-matched control), pH 5.5 vs 7.0 sensitivity, OPT1 covalent cascade, and DFT descriptor-robustness (Fukui population schemes; ωB97X-D/6-311++G** reaction energies). Open-source benchmark code and deposited results added.
This page summarises published work. The authoritative version sits with the publisher.
DOI: 10.5281/zenodo.22132514
Is something wrong with this record? Report it or request removal.
Discussion
Have you built on this work, tried to replicate it, or seen it applied in practice? Share what you know. Verified researchers and MARATTO™ domain experts can open a discussion, and any member can reply. Contributions are reviewed before they appear.
No discussion yet. Open the first thread.
New to MARATTO™? Create a free account.
