Impressive Enrichment of Semiempirical Quantum Mechanics-Based Scoring Function: HSP90 Protein with 4541 Inhibitors and Decoys

Saltuk M Eyrilmez; Cemal Köprülüoğlu; Jan Řezáč; Pavel Hobza

doi:10.1002/cphc.201900975

Impressive Enrichment of Semiempirical Quantum Mechanics-Based Scoring Function: HSP90 Protein with 4541 Inhibitors and Decoys

Chemphyschem. 2019 Nov 5;20(21):2721. doi: 10.1002/cphc.201900975. Epub 2019 Oct 23.

Authors

Saltuk M Eyrilmez^{1

2}, Cemal Köprülüoğlu^{1

2}, Jan Řezáč¹, Pavel Hobza^{1

2}

Affiliations

¹ Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo nam. 2, 16610, Prague 6, Czech Republic.
² Regional Centre of Advanced Technologies and Materials, Palacký University, 77146, Olomouc, CzechRepublic.

PMID: 31693274
DOI: 10.1002/cphc.201900975

Abstract

The image shows the ability of SQM-based frame to separate the actives (background: green spheres) from inactives (red spheres) while maintaining a powerful sampling (front: HSP90 crystal complex). Read the full text of the Article at 10.1002/cphc.201900628.