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

Published in: Chemphyschem : a European journal of chemical physics and physical chemistry (2019)

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.

Keyphrases

heat shock protein
heat shock
heat stress
molecular dynamics
deep learning
single molecule
smoking cessation
protein protein
binding protein
amino acid