Reliability-Aware Explainable QSAR and Orthogonal Virtual Screening for MMP-1 Inhibitor Prioritization — Dataset and Computational Records
收藏资源简介：
Complete input data, virtual-screening candidate libraries, computational results, and workflow documentation supporting the manuscript "Reliability-Aware Explainable QSAR and Orthogonal Virtual Screening for MMP-1 Inhibitor Prioritization" (Journal of Cheminformatics). Includes the curated ChEMBL MMP-1 modeling dataset (2,057 compounds; training/test splits) as open CSV, the PubChem 90% similarity library (12,175 compounds) and the dual Pharmit pharmacophore library (RS2/966C and PLH/1HFC; 1,939 compounds) used as KNIME inputs, the four supplementary result workbooks (S1 data and modeling; S2 explainability; S3 virtual screening and applicability domain; S4 dual-structure docking and ADME), and the end-to-end workflow diagram in SVG, PNG, and PDF.
