Experiments 161 to 166 (Vina), 0% completed

Experiments 161 through 166 target the active site of HIV protease with 6 libraries (Full NCI, Enamine, ChemBridge, Asinex, Vitas-M and Maybridge). These receptors include important mutations of HIV protease. Structures with "Alt" indicate receptors with some alternate postions for certain residues.

Experiments 155 to 160 (Vina), 0% completed

Experiments 155 through 160 target the active site of HIV protease with 6 libraries (Full NCI, Enamine, ChemBridge, Asinex, Vitas-M and Maybridge). These dockings will help determine the utility of including important waters in a receptor structure. "w1" denotes the inclusion of a water molecule commonly found between the flaps of HIV protease; "w0" means that the water molecule is left out. "n1" denotes that an observed water network near the active site was included while "n0" means that it was left out. Further, Asp 25 is also protonated (denoted by "Ash 25") to observe its impact on dockings. These dockings are similar to Experiments 149-154.

Experiments 149 to 154 (Vina), 0% completed

Experiments 149 through 154 target the active site of HIV protease with 6 libraries (Full NCI, Enamine, ChemBridge, Asinex, Vitas-M and Maybridge). These dockings will help determine the utility of including important waters in a receptor structure. "w1" denotes the inclusion of a water molecule commonly found between the flaps of HIV protease; "w0" means that the water molecule is left out. "n1" denotes that an observed water network near the active site was included while "n0" means that it was left out. Further, Asp 25 is also protonated (Ash 25) to observe its impact on dockings.

Experiments 143 to 148 (AutoDock), 0% completed

Experiments 143 through 148 target the LEDGF site of HIV integrase. These experiments involve screening 6 libraries (Full NCI, Enamine, ChemBridge, Asinex, Vitas-M and Maybridge). These experiments will help distinguish better sites of among a group of receptor structures even within the same structure. To help read structures in the table below, the "a" and "b" after the 4-character PDB ID designate those receptor structures with alternate residue positions, while the "a" and "b" with the sites (FBP, LEDGF, Y3) designate different sites for the same symmetric structure of HIV IN.

Experiments 139 to 142 (AD and AD Vina), 12% completed

Experiments 139 through 142 are two studies that each target the the combined receptors thus far used for AutoDock Vina. For each study, AutoDock and AD Vina screen either the NCI Diversity Set II* or the Full NCI Set; hence, there are 4 main groupings of virtual screenings. Experiments 139 and 140 will explore the calibration of a receptor when multiple receptors are involved in a virtual screening. Experiments 141 and 142 will investigate the effect of re-orienting the grid box by systematically rotating and translating a protein structure. In these cases, the LEDGF site of the HIV-1 integrase receptor from PDB 3NF8 is used, 1800 versions.
*Note: the current version of the NCI Diversity Set is IV.

Experiments 133 to 138 (AD Vina), 45% completed

Experiments 133 through 138 target the dimer cavity (between the 2 LEDGF sites) of HIV integrase. These experiments involve screening 6 libraries (Full NCI, Enamine, ChemBridge, Asinex, Vitas-M and Maybridge). These experiments will help determine the differences and utility of varying the dimensions of a "docking box."

Experiments 127 to 132 (AD Vina), 23% completed

Experiments 127 through 132 target HIV reverse transcriptase. These experiments involve screening 6 libraries (Full NCI, Enamine, ChemBridge, Asinex, Vitas-M and Maybridge). These experiments will help determine the differences and utility of varying the dimensions of a "docking box."

Experiments 121 to 126 (AD Vina), 95% completed

Experiments 121 through 126 target the active site of HIV protease. These experiments involve screening 6 libraries (Full NCI, Enamine, ChemBridge, Asinex, Vitas-M and Maybridge). These experiments will help determine the differences and utility of varying the dimensions of a "docking box." The focus of these experiments is on the allosteric sites of HIV protease.

Results of these FightAIDS@Home experiments are available to the public as raw, unprocessed AutoDock dlg files upon request. E-mail Dr. Daniel N. Santiago = dsantiag ]~[ scripps . edu (use the @ symbol to replace the ]~[ and remove the spaces) for further information. Please include the phrase "FAAH data" in the subject line of your e-mail. Since the amount of data is on the order of many terabytes, you will need to provide suitable media (such as external hard drives) for receiving a copy of these results.