Đã lưu trong:
| Tác giả chính: | |
|---|---|
| Định dạng: | Recurso digital |
| Ngôn ngữ: | |
| Được phát hành: |
Zenodo
2026
|
| Những chủ đề: | |
| Truy cập trực tuyến: | https://doi.org/10.5281/zenodo.19267105 |
| Các nhãn: |
Thêm thẻ
Không có thẻ, Là người đầu tiên thẻ bản ghi này!
|
Mục lục:
- <p>Four diseases. Four candidates. One principle.</p> <p>The Fenlix Motor — a three-stage computational pipeline for kinase inhibitor selectivity prediction — has identified minimal structural modifications that produce consistent selectivity improvements across four independent disease targets: pancreatic cancer (KRAS G12D), Chagas disease (TcCLK1), antiarrhythmic toxicity reduction (DYRK1B), and autism spectrum disorder (DYRK1A/CDK5).</p> <p>The pattern that emerges is geometric: in three of four cases, a functional group at the meta (3) position of the distal aromatic ring reaches non-conserved hinge residues at the optimal distance (4.0–4.5 Å) for productive non-covalent interactions. The ortho position is sterically blocked. The para position reaches solvent. The meta position reaches the hinge.</p> <p>Four candidates identified: B02_3F (1.34×), E02_3NH2 (1.24×), A01_2Br (1.23×), B01_noEt (1.25×). Each differs from its reference compound by one atom or one functional group. Each prediction is crystallographically anchored in RCSB PDB structures.</p> <p>The complete pipeline runs on accessible mobile hardware at zero cost. No institutional infrastructure required.</p> <p>Academic use: unrestricted. Commercial use: written authorization required. Contact: apirolo@abc.gob.ar</p>