Abstract
Virtual screening is becoming an important tool for drug discovery. However, the application of virtual screening has been limited by the lack of accurate scoring functions. Here, we present a novel scoring function, MedusaScore, for evaluating protein-ligand binding. MedusaScore is based on models of physical interactions that include van der Waals, solvation, and hydrogen bonding energies. To ensure the best transferability of the scoring function, we do not use any protein-ligand experimental data for parameter training. We then test the MedusaScore for docking decoy recognition and binding affinity prediction and find superior performance compared to other widely used scoring functions. Statistical analysis indicates that one source of inaccuracy of MedusaScore may arise from the unaccounted entropic loss upon ligand binding, which suggests avenues of approach for further MedusaScore improvement.
Original language | English (US) |
---|---|
Pages (from-to) | 1656-1662 |
Number of pages | 7 |
Journal | Journal of Chemical Information and Modeling |
Volume | 48 |
Issue number | 8 |
DOIs | |
State | Published - Aug 2008 |
All Science Journal Classification (ASJC) codes
- General Chemistry
- General Chemical Engineering
- Computer Science Applications
- Library and Information Sciences