Saltuk Eyrilmez, Cemal Köprülüoğlu, and colleagues from Pavel Hobza Group at IOCB Prague have developed a scoring function based on semiempirical quantum mechanics method to computationally evaluate the interaction of a protein with its ligand.
Using the conductor-like screening implicit solvent model, they bumped the performance of the scoring significantly higher, especially when compared with classical scoring functions that are being regularly used. The best of the tested functions correctly identified about seven times more prospective ligands for the tested protein upon benchmarking.
The paper was featured on the front cover of the ChemPhysChem journal.
Read the paper:
- Eyrilmez, S. M.; Köprülüoğlu, C.; Řezáč, J.; Hobza, P. Impressive Enrichment of Semiempirical Quantum Mechanics-Based Scoring Function: HSP90 Protein with 4541 Inhibitors and Decoys. ChemPhysChem 2019, 20, 2759-2766. https://doi.org/10.1002/cphc.201900628
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