Glide docking

Glide docking of N-methyl-2-alkenyl-4-quinolones with MurE ligase... 

Glide docking into L-aspartate a-decarboxylase 333,761 compounds including Maybridge, ZINC, NCI, and FDA drugs were docked in the crystal structure and then narrowed to 703 hits and further limited to 28 and then eight compounds. No experimental validation was reported Sharma et al. (90)... 

Homology model based on SPIRO-OXINDOLE and NUTLIN MDM2 structures Constrained SP Glide docking Selection of top 20000 Compounds... 

It has options like Receptor, Ligands, GLIDE Docking, Prime Refinement, and GLIDE Redocking. This process, however, takes high computation time for good results. 

Eriesner RA, Banks JL, Murphy RB, Halgren TA, Klicic JJ, Mainz DT, Repasky MP, Knoll EH, Shelley M, Perry JK, Shaw DE, Erancis P, Shenkin PS. Glide a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. J Med Chem 2004 47 1739-49. 

SPECS 202 K Proprietary 5,000 K SPECS 280 K, 85 K after filtering DOCK 4.0/homology model GLIDE... 

Fig. 5. (Top) iGluR5-specific ligands 4-AHCP and thio-ATPA. (Bottom) 4-AHCP (dark) and thio-ATPA (cyan) docked to a homology model of iGluR5 by Glide (13).

Fig. 8. DNQX docked into the binding pocket of iGluR2 using Glide (21). The experimentally observed structure is shown in magenta and the atoms of the docked structure are type-coded.

More recently, some AMPA agonists showing unusual stereostructure-activity have been compared using the commercial docking package Glide (21). These include the enantiomers of 2-amino-3-(3-hydroxy-l,2,5-thiadiazol-4-yl)propionic acid (TDPA) and 2-amino-3-hydroxy-5-phenyl-4-isoxazolyl propionic acid (APPA) (28), as well as 3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine-5-carboxylic acid (5-HPCA). 

Other docking algorithms such as Glide [33], Dock [34] and GOLD [35] have also been used to predict the site of metabolism, and a recent study compared the performance of multiple algorithms in the field of cytochrome P450s [36],... 

Glide a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. J Med Chem 47(7) 1739-1749. 

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