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Experiments 121 - 148 as of September 3, 2014

Experiment Status Navigation

1 - 18 / 19 - 38 / 39 - 71 / 72 - 102 / 103 - 120 / 121 - 148 / 149 - 172
Corresponding Batches
1-3702 / 4000-26810 / 26811-97214 / 97215-281070 /
281071-552394 / 552395-847132 / 865236-954685
Happy new year! Since February 2014, some FightAIDS@Home experiments have been using AutoDock Flexible Vina.

Note: one AutoDock "batch" involves docking up to 1,000 compounds, while one AD Vina batch involves docking up to 10,000 compounds. Batches of Vina Experiments starting from Experiment 149 (from batch 865236) now include up to 100K compounds.
Experiments 143-148: 17% completed

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.



TARGET: LEDGFb Site of HIV Integrase
AD Exp. 143AD Exp. 144AD Exp. 145AD Exp. 146AD Exp. 147AD Exp. 148
Receptor StructureFull NCIEnamineChemBridgeAsinexVitas-MMaybridge
PDB 4GVMa, LEDGF Site 2824077-824393825345-827689834725-835738838781-839287840809-842312846825-846901
PDB 4GVMb, LEDGF Site 2824394-824710827690-830034835739-836752839288-839794842313-843816846902-846978
PDB 4GW6a, LEDGF Site 2824711-825027830035-832379836753-837766839795-840301843817-845320846979-847055
PDB 4GW6b, LEDGF Site 2825028-825344832380-834724837767-838780840302-840808845321-846824847056-847132
COMPLETION0%0%0%0%0%0%


Experiments 139-142: 12% completed

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.



TARGET: All Sites of AD Vina Receptors Thus Far
AD Exp. 139
AutoDock
AD Exp. 140
AD Vina
Receptor StructureNCI Div. 2NCI Div. 2
Current Vina Receptors761260-765337762338-762876
COMPLETION24%0%



TARGET: Rotated/Translated PDB 3NF8, LEDGF Site
AD Exp. 141
AutoDock
AD Exp. 142
AD Vina
Receptor StructureNCI Div. 2Full NCI
Rotated/Translated PDB 3NF8 (x1800)762877-764676764677-824076
COMPLETION22%0%


Experiments 133-138: 45% completed

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."



TARGET: dimer cavity site of IN
AD Exp. 133
AD Vina Exp. 79
AD Exp. 134
AD Vina Exp. 80
AD Exp. 135
AD Vina Exp. 81
AD Exp. 136
AD Vina Exp. 82
AD Exp. 137
AD Vina Exp. 83
AD Exp. 138
AD Vina Exp. 84
Receptor StructureFull NCIEnamineChemBridgeAsinexVitas-MMaybridge
PDB 3AO1, dimer cavity732310-732341733910-734144745660-745761750760-750810753310-753460760860-760867
PDB 3AO2, dimer cavity732342-732373734145-734379745762-745863750811-750861753461-753611760868-760875
PDB 3AV9a, dimer cavity732374-732405734380-734614745864-745965750862-750912753612-753762760876-760883
PDB 3AV9b, dimer cavity732406-732437734615-734849745966-746067750913-750963753763-753913760884-760891
PDB 3AVAa, dimer cavity732438-732469734850-735084746068-746169750964-751014753914-754064760892-760899
PDB 3AVAb, dimer cavity732470-732501735085-735319746170-746271751015-751065754065-754215760900-760907
PDB 3AVCa, dimer cavity732502-732533735320-735554746272-746373751066-751116754216-754366760908-760915
PDB 3AVCb, dimer cavity732534-732565735555-735789746374-746475751117-751167754367-754517760916-760923
PDB 3AVFa, dimer cavity732566-732597735790-736024746476-746577751168-751218754518-754668760924-760931
PDB 3AVFb, dimer cavity732598-732629736025-736259746578-746679751219-751269754669-754819760932-760939
PDB 3AVGa, dimer cavity732630-732661736260-736494746680-746781751270-751320754820-754970760940-760947
PDB 3AVGb, dimer cavity732662-732693736495-736729746782-746883751321-751371754971-755121760948-760955
PDB 3AVHa, dimer cavity732694-732725736730-736964746884-746985751372-751422755122-755272760956-760963
PDB 3AVHb, dimer cavity732726-732757736965-737199746986-747087751423-751473755273-755423760964-760971
PDB 3AVIa, dimer cavity732758-732789737200-737434747088-747189751474-751524755424-755574760972-760979
PDB 3AVIb, dimer cavity732790-732821737435-737669747190-747291751525-751575755575-755725760980-760987
PDB 3AVJa, dimer cavity732822-732853737670-737904747292-747393751576-751626755726-755876760988-760995
PDB 3AVJb, dimer cavity732854-732885737905-738139747394-747495751627-751677755877-756027760996-761003
PDB 3AVKa, dimer cavity732886-732917738140-738374747496-747597751678-751728756028-756178761004-761011
PDB 3AVKb, dimer cavity732918-732949738375-738609747598-747699751729-751779756179-756329761012-761019
PDB 3AVLa, dimer cavity732950-732981738610-738844747700-747801751780-751830756330-756480761020-761027
PDB 3AVLb, dimer cavity732982-733013738845-739079747802-747903751831-751881756481-756631761028-761035
PDB 3AVMa, dimer cavity733014-733045739080-739314747904-748005751882-751932756632-756782761036-761043
PDB 3AVMb, dimer cavity733046-733077739315-739549748006-748107751933-751983756783-756933761044-761051
PDB 3AVNa, dimer cavity733078-733109739550-739784748108-748209751984-752034756934-757084761052-761059
PDB 3AVNb, dimer cavity733110-733141739785-740019748210-748311752035-752085757085-757235761060-761067
PDB 3NF6, dimer cavity733142-733173740020-740254748312-748413752086-752136757236-757386761068-761075
PDB 3NF7, dimer cavity733174-733205740255-740489748414-748515752137-752187757387-757537761076-761083
PDB 3NF8, dimer cavity733206-733237740490-740724748516-748617752188-752238757538-757688761084-761091
PDB 3NF9, dimer cavity733238-733269740725-740959748618-748719752239-752289757689-757839761092-761099
PDB 3NFA, dimer cavity733270-733301740960-741194748720-748821752290-752340757840-757990761100-761107
PDB 3VQ4, dimer cavity733302-733333741195-741429748822-748923752341-752391757991-758141761108-761115
PDB 3VQ5, dimer cavity733334-733365741430-741664748924-749025752392-752442758142-758292761116-761123
PDB 3VQ7, dimer cavity733366-733397741665-741899749026-749127752443-752493758293-758443761124-761131
PDB 3VQ8, dimer cavity733398-733429741900-742134749128-749229752494-752544758444-758594761132-761139
PDB 3VQA, dimer cavity733430-733461742135-742369749230-749331752545-752595758595-758745761140-761147
PDB 3VQD, dimer cavity733462-733493742370-742604749332-749433752596-752646758746-758896761148-761155
PDB 3VQE, dimer cavity733494-733525742605-742839749434-749535752647-752697758897-759047761156-761163
PDB 3ZCM, dimer cavity733526-733557742840-743074749536-749637752698-752748759048-759198761164-761171
PDB 3ZSO, dimer cavity733558-733589743075-743309749638-749739752749-752799759199-759349761172-761179
PDB 3ZSW, dimer cavity733590-733621743310-743544749740-749841752800-752850759350-759500761180-761187
PDB 3ZT1, dimer cavity733622-733653743545-743779749842-749943752851-752901759501-759651761188-761195
PDB 3ZT2, dimer cavity733654-733685743780-744014749944-750045752902-752952759652-759802761196-761203
PDB 3ZT3, dimer cavity733686-733717744015-744249750046-750147752953-753003759803-759953761204-761211
PDB 3ZT4, dimer cavity733718-733749744250-744484750148-750249753004-753054759954-760104761212-761219
PDB 4AHR, dimer cavity733750-733781744485-744719750250-750351753055-753105760105-760255761220-761227
PDB 4GVMa, dimer cavity733782-733813744720-744954750352-750453753106-753156760256-760406761228-761235
PDB 4GVMb, dimer cavity733814-733845744955-745189750454-750555753157-753207760407-760557761236-761243
PDB 4GW6a, dimer cavity733846-733877745190-745424750556-750657753208-753258760558-760708761244-761251
PDB 4GW6b, dimer cavity733878-733909745425-745659750658-750759753259-753309760709-760859761252-761259
COMPLETION4%95%99.9%74%0%0%



Experiments 127-132: 23% completed

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."



TARGET: NNRTI, NNRTIadjacent, Incoming Nucleotide Binding, and Knuckles sites of RT
AD Exp. 127
AD Vina Exp. 73
AD Exp. 128
AD Vina Exp. 74
AD Exp. 129
AD Vina Exp. 75
AD Exp. 130
AD Vina Exp. 76
AD Exp. 131
AD Vina Exp. 77
AD Exp. 132
AD Vina Exp. 78
Receptor StructureFull NCIEnamineChemBridgeAsinexVitas-MMaybridge
PDB 1rt1, NNRTIadjacent site700465-700496702225-702459715150-715251720760-720810723565-723715731870-731877
PDB 1rt1, all sites700497-700528702460-702694715252-715353720811-720861723716-723866731878-731885
PDB 1rt1, Knuckles site700529-700560702695-702929715354-715455720862-720912723867-724017731886-731893
PDB 1rt1, Incoming Nucleotide Binding site700561-700592702930-703164715456-715557720913-720963724018-724168731894-731901
PDB 1rt1, NNRTI site700593-700624703165-703399715558-715659720964-721014724169-724319731902-731909
PDB 1rth, NNRTIadjacent site700625-700656703400-703634715660-715761721015-721065724320-724470731910-731917
PDB 1rth, all sites700657-700688703635-703869715762-715863721066-721116724471-724621731918-731925
PDB 1rth, Knuckles site700689-700720703870-704104715864-715965721117-721167724622-724772731926-731933
PDB 1rth, Incoming Nucleotide Binding site700721-700752704105-704339715966-716067721168-721218724773-724923731934-731941
PDB 1rth, NNRTI site700753-700784704340-704574716068-716169721219-721269724924-725074731942-731949
PDB 1vrt, NNRTIadjacent site700785-700816704575-704809716170-716271721270-721320725075-725225731950-731957
PDB 1vrt, all sites700817-700848704810-705044716272-716373721321-721371725226-725376731958-731965
PDB 1vrt, Knuckles site700849-700880705045-705279716374-716475721372-721422725377-725527731966-731973
PDB 1vrt, Incoming Nucleotide Binding site700881-700912705280-705514716476-716577721423-721473725528-725678731974-731981
PDB 1vrt, NNRTI site700913-700944705515-705749716578-716679721474-721524725679-725829731982-731989
PDB 1vru, NNRTIadjacent site700945-700976705750-705984716680-716781721525-721575725830-725980731990-731997
PDB 1vru, all sites700977-701008705985-706219716782-716883721576-721626725981-726131731998-732005
PDB 1vru, Knuckles site701009-701040706220-706454716884-716985721627-721677726132-726282732006-732013
PDB 1vru, Incoming Nucleotide Binding site701041-701072706455-706689716986-717087721678-721728726283-726433732014-732021
PDB 1vru, NNRTI site701073-701104706690-706924717088-717189721729-721779726434-726584732022-732029
PDB 2zd1, NNRTIadjacent site701105-701136706925-707159717190-717291721780-721830726585-726735732030-732037
PDB 2zd1, all sites701137-701168707160-707394717292-717393721831-721881726736-726886732038-732045
PDB 2zd1, Knuckles site701169-701200707395-707629717394-717495721882-721932726887-727037732046-732053
PDB 2zd1, Incoming Nucleotide Binding site701201-701232707630-707864717496-717597721933-721983727038-727188732054-732061
PDB 2zd1, NNRTI site701233-701264707865-708099717598-717699721984-722034727189-727339732062-732069
PDB 3jytNoMg, NNRTIadjacent site701265-701296708100-708334717700-717801722035-722085727340-727490732070-732077
PDB 3jytNoMg, all sites701297-701328708335-708569717802-717903722086-722136727491-727641732078-732085
PDB 3jytNoMg, Knuckles site701329-701360708570-708804717904-718005722137-722187727642-727792732086-732093
PDB 3jytNoMg, Incoming Nucleotide Binding site701361-701392708805-709039718006-718107722188-722238727793-727943732094-732101
PDB 3jytNoMg, NNRTI site701393-701424709040-709274718108-718209722239-722289727944-728094732102-732109
PDB 3jyt, NNRTIadjacent site701425-701456709275-709509718210-718311722290-722340728095-728245732110-732117
PDB 3jyt, all sites701457-701488709510-709744718312-718413722341-722391728246-728396732118-732125
PDB 3jyt, Knuckles site701489-701520709745-709979718414-718515722392-722442728397-728547732126-732133
PDB 3jyt, Incoming Nucleotide Binding site701521-701552709980-710214718516-718617722443-722493728548-728698732134-732141
PDB 3jyt, NNRTI site701553-701584710215-710449718618-718719722494-722544728699-728849732142-732149
PDB 4i2q, NNRTIadjacent site701585-701616710450-710684718720-718821722545-722595728850-729000732150-732157
PDB 4i2q, all sites701617-701648710685-710919718822-718923722596-722646729001-729151732158-732165
PDB 4i2q, Knuckles site701649-701680710920-711154718924-719025722647-722697729152-729302732166-732173
PDB 4i2q, Incoming Nucleotide Binding site701681-701712711155-711389719026-719127722698-722748729303-729453732174-732181
PDB 4i2q, NNRTI site701713-701744711390-711624719128-719229722749-722799729454-729604732182-732189
PDB 4icl, NNRTIadjacent site701745-701776711625-711859719230-719331722800-722850729605-729755732190-732197
PDB 4icl, all sites701777-701808711860-712094719332-719433722851-722901729756-729906732198-732205
PDB 4icl, Knuckles site701809-701840712095-712329719434-719535722902-722952729907-730057732206-732213
PDB 4icl, Incoming Nucleotide Binding site701841-701872712330-712564719536-719637722953-723003730058-730208732214-732221
PDB 4icl, NNRTI site701873-701904712565-712799719638-719739723004-723054730209-730359732222-732229
PDB 4ify, NNRTIadjacent site701905-701936712800-713034719740-719841723055-723105730360-730510732230-732237
PDB 4ify, all sites701937-701968713035-713269719842-719943723106-723156730511-730661732238-732245
PDB 4ify, Knuckles site701969-702000713270-713504719944-720045723157-723207730662-730812732246-732253
PDB 4ify, Incoming Nucleotide Binding site702001-702032713505-713739720046-720147723208-723258730813-730963732254-732261
PDB 4ify, NNRTI site702033-702064713740-713974720148-720249723259-723309730964-731114732262-732269
PDB 4kfb, NNRTIadjacent site702065-702096713975-714209720250-720351723310-723360731115-731265732270-732277
PDB 4kfb, all sites702097-702128714210-714444720352-720453723361-723411731266-731416732278-732285
PDB 4kfb, Knuckles site702129-702160714445-714679720454-720555723412-723462731417-731567732286-732293
PDB 4kfb, Incoming Nucleotide Binding site702161-702192714680-714914720556-720657723463-723513731568-731718732294-732301
PDB 4kfb, NNRTI site702193-702224714915-715149720658-720759723514-723564731719-731869732302-732309
COMPLETION89%0.2%2%2%13%30%



Experiments 121-126: 95% completed

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.



TARGET: exterior sites of PR
AD Exp. 121
AD Vina Exp. 67
AD Exp. 122
AD Vina Exp. 68
AD Exp. 123
AD Vina Exp. 69
AD Exp. 124
AD Vina Exp. 70
AD Exp. 125
AD Vina Exp. 71
AD Exp. 126
AD Vina Exp. 72
Receptor StructureFull NCIEnamineChemBridgeAsinexVitas-MMaybridge
PDB 1ZTZ, Exterior Sites, Side 1552395-552426560637-560871621607-621708647971-648021661153-661303700257-700264
PDB 1ZTZ, Exterior Sites, Side 2552427-552458560872-561106621709-621810648022-648072661304-661454700265-700272
PDB 3I8Wa, Exterior Sites, Side 1552459-552490561107-561341621811-621912648073-648123661455-661605700273-700280
PDB 3I8Wa, Exterior Sites, Side 2552491-552522561342-561576621913-622014648124-648174661606-661756700281-700288
PDB 3I8Wb, Exterior Sites, Side 1552523-552554561577-561811622015-622116648175-648225661757-661907700289-700296
PDB 3I8Wb, Exterior Sites, Side 2552555-552586561812-562046622117-622218648226-648276661908-662058700297-700304
PDB 3KF0, Exterior Sites, Side 1552587-552618562047-562281622219-622320648277-648327662059-662209700305-700312
PDB 3KF0, Exterior Sites, Side 2552619-552650562282-562516622321-622422648328-648378662210-662360700313-700320
PDB 3KFN, Exterior Sites, Side 1552651-552682562517-562751622423-622524648379-648429662361-662511700321-700328
PDB 3KFN, Exterior Sites, Side 2552683-552714562752-562986622525-622626648430-648480662512-662662700329-700336
PDB 3KFP, Exterior Sites, Side 1552715-552746562987-563221622627-622728648481-648531662663-662813700337-700344
PDB 3KFP, Exterior Sites, Side 2552747-552778563222-563456622729-622830648532-648582662814-662964700345-700352
PDB 3KFR, Exterior Sites, Side 1552779-552810563457-563691622831-622932648583-648633662965-663115700353-700360
PDB 3KFR, Exterior Sites, Side 2552811-552842563692-563926622933-623034648634-648684663116-663266700361-700368
PDB 3KFS, Exterior Sites, Side 1552843-552874563927-564161623035-623136648685-648735663267-663417700369-700376
PDB 3KFS, Exterior Sites, Side 2552875-552906564162-564396623137-623238648736-648786663418-663568700377-700384
PDB 3T11a, Exterior Sites, Side 1552907-552938564397-564631623239-623340648787-648837663569-663719700385-700392
PDB 3T11a, Exterior Sites, Side 2552939-552970564632-564866623341-623442648838-648888663720-663870700393-700400
PDB 3T11b, Exterior Sites, Side 1552971-553002564867-565101623443-623544648889-648939663871-664021700401-700408
PDB 3T11b, Exterior Sites, Side 2553003-553034565102-565336623545-623646648940-648990664022-664172700409-700416
PDB 4DQG, Exterior Sites, Side 1553035-553066565337-565571623647-623748648991-649041664173-664323700417-700424
PDB 4DQG, Exterior Sites, Side 2553067-553098565572-565806623749-623850649042-649092664324-664474700425-700432
PDB 4E43a, Exterior Sites, Side 1553099-553130565807-566041623851-623952649093-649143664475-664625700433-700440
PDB 4E43a, Exterior Sites, Side 2553131-553162566042-566276623953-624054649144-649194664626-664776700441-700448
PDB 4E43b, Exterior Sites, Side 1553163-553194566277-566511624055-624156649195-649245664777-664927700449-700456
PDB 4E43b, Exterior Sites, Side 2553195-553226566512-566746624157-624258649246-649296664928-665078700457-700464
COMPLETION96%76%98%100%99.9%100%



Experiment Status Navigation

1 - 18 / 19 - 38 / 39 - 71 / 72 - 102 / 103 - 120 / 121 - 148 / 149 - 172
Corresponding Batches
1-3702 / 4000-26810 / 26811-97214 / 97215-281070 /
281071-552394 / 552395-847132 / 865236-954685


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.




Image above of an ensemble of target conformations of the G140S/Q148H drug-resistant mutant of HIV integrase was created by Alex Perryman.

Created by Dr. Garrett M. Morris and curated by Dr. Alex L. Perryman from 2007 to August, 2013. Now curated by Dr. Daniel N. Santiago. The HIVE logo above was created by Dr. Stefano Forli.

Last modified: 09/03/2014 by Daniel N. Santiago, Ph.D.


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