ComTarget: Small-Molecule Target Prediction with Combinatorial Modeling
Yuzhu Li, Qingyi Shi, Xingjie Lu, Daiju Yang, Dilixiati Yeerken, Huizi Jin, Qingyan Sun · 2026
Read ComTarget: Small-Molecule Target Prediction with Combinatorial Modeling by Yuzhu Li, Qingyi Shi, Xingjie Lu, Daiju Yang, Dilixiati Yeerken, Huizi Jin, Qingyan Sun (2026) in the Tower of Babel, a free online library of public-domain works preserved in clean, searchable text. No sign-up. The full text is served as a plain-text file at a predictable URL, where text is present: https://antarctic-labs.com/tower-of-babel/pmc-13209433.txt.
Description
Yuzhu Li and co-authors predict a small molecule's protein targets by fusing shape matching with reverse docking, in a 2026 paper. Knowing a compound's targets explains how it works and where it might be reused. Their tool, ComTarget, screens against 4,429 proteins drawn from over twenty six thousand solved complexes.
A three dimensional shape score first enriches true binders far better than flat fingerprint methods, then docking refines the list. On known drugs such as imatinib and aspirin, and on natural products like berberine, the tool recovered known targets and flagged plausible new ones. It runs locally and is free.
Catalog record
| CREATOR | Yuzhu Li, Qingyi Shi, Xingjie Lu, Daiju Yang, Dilixiati Yeerken, Huizi Jin, Qingyan Sun |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 46 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |