Experiments 133 to 138 (AD Vina), 0% 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), 0% 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), 29% 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.

Experiments 115 to 120 (AD Vina), 79% completed

Experiments 115 through 120 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 distinguish better sites of among a group of receptor structures even within the same structure. Potentially important molecules (in these cases: water and/or chloride ion) found in the original structures are left in different combinations to produce varied models for HIV protease.

Experiments 109 to 114 (AutoDock), 0% completed

Experiments 109 through 114 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 103 to 108 (AD Vina), 55% completed

Experiments 103 through 108 target allosteric sites of HIV integrase (FBP, LEDGF, and Y3 (under the 140s residues loop) sites). These experiments involve screening 6 libraries (Full NCI, Enamine, ChemBridge, Asinex, Vitas-M) and Maybridge with AD Vina against various (receptor) structures from the PDB. These experiments complement Experiments 47 - 51, 91 - 96; however, these experiments will help distinguish better sites of among a group of receptor structures even within the same structure. For example, the HIV receptor structure containing the allosteric sites actually contains 2 sites for each of FBP, LEDGF, and Y3 pockets due to the symmetric nature of the HIV IN catalytic core domain (CCD). 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.

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.