ModBinddG: A simulation-based absolute predictor of free energy of binding based on population reweighting
William Sinko, Blake Mertz, Yoh Terada, S. Roy Kimura · 2026
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Description
A faster physics method can rank drug binding strength. William Sinko leads a 2026 study of ModBinddG, a simulation-based predictor. Binding strength decides if a drug candidate works. Gold-standard methods are too slow for mass screening.
Hot sampling lets rare unbinding events happen on screen. Population math then restores true room-temperature values. Hundreds of drug-protein pairs validated the method. Accuracy matched leading industry tools. Throughput rose by orders of magnitude. Large physics-based screens become feasible before synthesis. Chemists can test ideas in silico first. Costly lab work can focus on the best bets.
Catalog record
| CREATOR | William Sinko, Blake Mertz, Yoh Terada, S. Roy Kimura |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 66057 |
| LICENSE | https://creativecommons.org/licenses/by/4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |