De Novo Peptide Design against Human G3BP1 (PDB: 6X79) using JarvisAutoSearchV6 - ARES AI-Driven VIP-Room Screening Architecture.

De Novo Peptide Design against Human G3BP1 (PDB: 6X79) using JarvisAutoSearchV6 - ARES AI-Driven VIP-Room Screening Architecture. Authors/Creators Erfani, Nicolas Description This dataset contains the results of a high-precision computational screening of short peptides targeting the NTF2-like domain of the G3BP1 protein (PDB: 6X79). G3BP1 is a master regulator of Stress Granules (SGs), making it a primary target for overcoming chemotherapy resistance in cancer and developing broad-spectrum antiviral therapies. The methodology utilizes the JarvisAutoSearch - ARES framework, integrating real-time atomic-gold probing to identify high-potential electronic hotspots within the protein pocket. Candidates are subsequently validated through physical molecular docking using a custom-tuned AutoDock Vina engine. Current Leading Candidate: The sequence DHFQK stands out as a high-efficiency non-canonical lead, achieving a validated binding affinity of -7.70 kcal/mol. Unlike natural hydrophobic motifs, this scaffold utilizes polar interactions to ensure superior solubility.Evolutionary Jump: From -6.71 kcal/mol (HDQK) to -7.70 kcal/mol (DHFQK). SMILES: N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(O)=O Target Pocket: NTF2-like domain (6X79) Affinity: -7.70 kcal/mol Status: DE NOVO / NON-CANONICAL (Early result) Disclaimer: ARES Peptide Evolution Logic The Peptide Blueprints: The molecular structures (SMILES) and amino acid sequences provided in this report may exhibit structural variations or non-standard side-chain geometries. This is a deliberate architectural choice of our AGI-driven pipeline, designed to explore the "dark matter" of the chemical space beyond standard residues. Structural Dynamics Route: To maintain high-speed evolution and prevent system crashes during the simulation of complex interfaces, the ARES engine utilizes a "Geometry Proxy" methodology. This allows the AI to prioritize binding energy and spatial fit over traditional nomenclature. Intended Behavior: These "exotic" sequences represent "best-fit" solutions found by the engine within the 3D pocket of the 6X79 protein. They are functional placeholders optimized for high-affinity binding during high-throughput evolution cycles. License & Support License: CC0 1.0 Universal (Public Domain). This data is provided freely to the global scientific community to accelerate the development of life-saving therapeutics. Contribute to further research & development: 👉 https://ko-fi.com/jarvisautosearch_ares