Docking and 3-D QSAR studies on the binding of tetrahydropyrimid-2-one HIV-1 protease inhibitors.

Highlights: [•] Surflex-dock poses show greater observed propensity of hydrogen bonding with NH of Ile 150 compared to Glide poses. [•] The docking scores of Surflex-dock poses correlate better with experimental binding affinities than Glide docked poses. [•] Pose prediction accuracy is improved when urea core constraints are imposed during the docking of the THP ligands. [•] 3-D QSAR CoMFA and CoMSIA models developed using Surflex-SIM (Sybyl-X) and Phase_Shape (Maestro) alignments have similar predictive powers. [ABSTRACT FROM AUTHOR]