Refined Coordinate Structures and Pocket Analyses for Somatic Cancer Mutations

Dataset Title: Refined Coordinate Structures and Pocket Analyses for Somatic Cancer Mutations Overview: Focuses on somatic mutations in oncogenic kinases and DNA repair complexes (e.g., EGFR, PIK3CA, BRAF, BRCA1, BRCA2, BTK, HER2). These models expose targetable conformation states to overcome acquired resistance to standard targeted therapies. Included Targets: EGFR, PIK3CA, BRAF, BRCA1, BRCA2, BTK, HER2 Computational Methodology: Refined with the NRC CASP-17 engine (C-alpha harmonic guide k=0.5 / ab-initio 0.0; clash-free >1.10 Å; energy minimized Amber14/OBC2), geometric pocket validation (LIGSITE-style PSP), DiffDock dual-key ligand docking with Boltz-2 affinity ranking, multi-model consensus tox profiling anchored to BioNeMo assays, and NCBI/ClinVar variant-to-pocket precision mapping. Integrity: All companion JSONs include CRC32-ready manifests; TTT-7 integrity flags are organizational conventions only. License: CC BY 4.0 — open for academic and commercial therapeutic use. Principal Investigator: James Paul Trageser Affiliation: Nexus Resonance Codex ORCID: 0009-0006-6678-2908 X (Twitter): @jtrag Repository: https://GitHub.com/Nexus-Resonance-Codex/Drug-Discovery