Fig. 4
From: Developing science gateways for drug discovery in a grid environment
3D representation of the HTVS results obtained for two different receptor–ligand pairs. Blue color denotes the experimental ligand binding mode, orange color the FlexScreen prediction without considering solvation, and the red color the prediction with the consideration of solvation. a Factor Xa in complex with 1-[5-(5-chloro-thiophen-2-yl)-isoxazol-3- ylmethyl]-3-cyano-7-methyl-1h-indole-2-carboxylic acid (1-isopropyl-piperidin-4-yl)-amide. b Thrombin in complex with 6-chloro-2-(2-hydroxy-biphenyl-3-yl)-1h-indole-5-carboxamidine