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Superior Performance of the SQM/COSMO Scoring Functions in Native Pose Recognition of Diverse Protein–Ligand Complexes in Cognate Docking

Haresh Ajani, Adam Pecina, Saltuk M. Eyrilmez, Jindřich Fanfrlík, Susanta Haldar, Jan Řezáč, Pavel Hobza, Martin Lepšík
2017 ACS Omega  
of native ligand poses in cognate docking in four challenging PL systems, including metalloprotein.  ...  General and reliable description of structures and energetics in protein-ligand (PL) binding using the docking/scoring methodology has until now been elusive.  ...  In the standard range of RMSD up to 2 Å, the SQM/COSMO SFs at the DFTB3-D3H4X level perform the best (88% of PL systems), followed by SQM/ COSMO at the PM6-D3H4X level together with UCSF Dock (82% of PL  ... 
doi:10.1021/acsomega.7b00503 pmid:30023710 pmcid:PMC6044937 fatcat:rcavmaypzjellaygot4mm2jfsy