Fight AIDS @ Home
Fight AIDS @ Home
Fight AIDS @ Home
The AIDS Crisis
How Your PC can Help
Research Team
FAQ
Click here to join
Join the FightAIDS@Home software

Experiments 149 - 160 as of December 9, 2014

Experiment Status Navigation

1 - 18 / 19 - 38 / 39 - 71 / 72 - 102 /
103 - 120 / 121 - 148 / 149 - 160 / 161 - 172
Corresponding Batches
1-3702 / 4000-26810 / 26811-97214 / 97215-281070 /
281071-552394 / 552395-847132 / 847133-873295 / 873296-954685
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 155-160: 100% completed

Experiments 155 to 160 (Vina), 100% 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.



TARGET: Active Site of PR
AD Exp. 155AD Exp. 156AD Exp. 157AD Exp. 158AD Exp. 159AD Exp. 160
Receptor StructureFull NCIEnamineChemBridgeAsinexVitas-MMaybridge
PDB 1FB7, version 1,w0n0, Chain A, Ash25867468-867471867844-867867870100-870110871134-871139871698-871713873202-873202
PDB 1FB7, version 1,w0n0, Chain B, Ash25867472-867475867868-867891870111-870121871140-871145871714-871729873203-873203
PDB 1FB7, version 1,w0n0867476-867479867892-867915870122-870132871146-871151871730-871745873204-873204
PDB 1FB7, version 1,w0n1, Chain A, Ash25867480-867483867916-867939870133-870143871152-871157871746-871761873205-873205
PDB 1FB7, version 1,w0n1, Chain B, Ash25867484-867487867940-867963870144-870154871158-871163871762-871777873206-873206
PDB 1FB7, version 1,w0n1867488-867491867964-867987870155-870165871164-871169871778-871793873207-873207
PDB 1FB7, version 1,w1n0, Chain A, Ash25867492-867495867988-868011870166-870176871170-871175871794-871809873208-873208
PDB 1FB7, version 1,w1n0, Chain B, Ash25867496-867499868012-868035870177-870187871176-871181871810-871825873209-873209
PDB 1FB7, version 1,w1n0867500-867503868036-868059870188-870198871182-871187871826-871841873210-873210
PDB 1FB7, version 1,w1n1, Chain A, Ash25867504-867507868060-868083870199-870209871188-871193871842-871857873211-873211
PDB 1FB7, version 1,w1n1, Chain B, Ash25867508-867511868084-868107870210-870220871194-871199871858-871873873212-873212
PDB 1FB7, version 1,w1n1867512-867515868108-868131870221-870231871200-871205871874-871889873213-873213
PDB 1FB7, version 2,w0n0, Chain A, Ash25867516-867519868132-868155870232-870242871206-871211871890-871905873214-873214
PDB 1FB7, version 2,w0n0, Chain B, Ash25867520-867523868156-868179870243-870253871212-871217871906-871921873215-873215
PDB 1FB7, version 2,w0n0867524-867527868180-868203870254-870264871218-871223871922-871937873216-873216
PDB 1FB7, version 2,w0n1, Chain A, Ash25867528-867531868204-868227870265-870275871224-871229871938-871953873217-873217
PDB 1FB7, version 2,w0n1, Chain B, Ash25867532-867535868228-868251870276-870286871230-871235871954-871969873218-873218
PDB 1FB7, version 2,w0n1867536-867539868252-868275870287-870297871236-871241871970-871985873219-873219
PDB 1FB7, version 2,w1n0, Chain A, Ash25867540-867543868276-868299870298-870308871242-871247871986-872001873220-873220
PDB 1FB7, version 2,w1n0, Chain B, Ash25867544-867547868300-868323870309-870319871248-871253872002-872017873221-873221
PDB 1FB7, version 2,w1n0867548-867551868324-868347870320-870330871254-871259872018-872033873222-873222
PDB 1FB7, version 2,w1n1, Chain A, Ash25867552-867555868348-868371870331-870341871260-871265872034-872049873223-873223
PDB 1FB7, version 2,w1n1, Chain B, Ash25867556-867559868372-868395870342-870352871266-871271872050-872065873224-873224
PDB 1FB7, version 2,w1n1867560-867563868396-868419870353-870363871272-871277872066-872081873225-873225
PDB 2AZB, Chain A, Ash25, Alt A867564-867567868420-868443870364-870374871278-871283872082-872097873226-873226
PDB 2AZB, Chain A, Ash25, Alt B867568-867571868444-868467870375-870385871284-871289872098-872113873227-873227
PDB 2AZB, Alt A867572-867575868468-868491870386-870396871290-871295872114-872129873228-873228
PDB 2AZB, Chain B, Ash25, Alt A867576-867579868492-868515870397-870407871296-871301872130-872145873229-873229
PDB 2AZB, Chain B, Ash25, Alt B867580-867583868516-868539870408-870418871302-871307872146-872161873230-873230
PDB 2AZB, Alt B867584-867587868540-868563870419-870429871308-871313872162-872177873231-873231
PDB 2HC0, version 1,w0n0, version 2,Ash867588-867591868564-868587870430-870440871314-871319872178-872193873232-873232
PDB 2HC0, version 1,w0n0, Chain A, Ash1025867592-867595868588-868611870441-870451871320-871325872194-872209873233-873233
PDB 2HC0, version 1,w0n0, Chain B, Ash2125867596-867599868612-868635870452-870462871326-871331872210-872225873234-873234
PDB 2HC0, version 1,w0n0867600-867603868636-868659870463-870473871332-871337872226-872241873235-873235
PDB 2HC0, version 1,w1n0, version 2,Ash867604-867607868660-868683870474-870484871338-871343872242-872257873236-873236
PDB 2HC0, version 1,w1n0, Chain A, Ash1025867608-867611868684-868707870485-870495871344-871349872258-872273873237-873237
PDB 2HC0, version 1,w1n0, Chain B, Ash2125867612-867615868708-868731870496-870506871350-871355872274-872289873238-873238
PDB 2HC0, version 1,w1n0867616-867619868732-868755870507-870517871356-871361872290-872305873239-873239
PDB 2HC0, version 2,w0n0, version 2,Ash867620-867623868756-868779870518-870528871362-871367872306-872321873240-873240
PDB 2HC0, version 2,w0n0, Chain A, Ash1025867624-867627868780-868803870529-870539871368-871373872322-872337873241-873241
PDB 2HC0, version 2,w0n0, Chain B, Ash2125867628-867631868804-868827870540-870550871374-871379872338-872353873242-873242
PDB 2HC0, version 2,w0n0867632-867635868828-868851870551-870561871380-871385872354-872369873243-873243
PDB 2HC0, version 2,w1n0, version 2,Ash867636-867639868852-868875870562-870572871386-871391872370-872385873244-873244
PDB 2HC0, version 2,w1n0, Chain A, Ash1025867640-867643868876-868899870573-870583871392-871397872386-872401873245-873245
PDB 2HC0, version 2,w1n0, Chain B, Ash2125867644-867647868900-868923870584-870594871398-871403872402-872417873246-873246
PDB 2HC0, version 2,w1n0867648-867651868924-868947870595-870605871404-871409872418-872433873247-873247
PDB 3CYW, version 1,w0n0, Chain A, Ash25, Alt A867652-867655868948-868971870606-870616871410-871415872434-872449873248-873248
PDB 3CYW, version 1,w0n0, Chain A, Ash25, Alt B867656-867659868972-868995870617-870627871416-871421872450-872465873249-873249
PDB 3CYW, version 1,w0n0, Alt A867660-867663868996-869019870628-870638871422-871427872466-872481873250-873250
PDB 3CYW, version 1,w0n0, Chain B, Ash25, Alt A867664-867667869020-869043870639-870649871428-871433872482-872497873251-873251
PDB 3CYW, version 1,w0n0, Chain B, Ash25, Alt B867668-867671869044-869067870650-870660871434-871439872498-872513873252-873252
PDB 3CYW, version 1,w0n0, Alt B867672-867675869068-869091870661-870671871440-871445872514-872529873253-873253
PDB 3CYW, version 1,w0n1, Chain A, Ash25, Alt A867676-867679869092-869115870672-870682871446-871451872530-872545873254-873254
PDB 3CYW, version 1,w0n1, Chain A, Ash25, Alt B867680-867683869116-869139870683-870693871452-871457872546-872561873255-873255
PDB 3CYW, version 1,w0n1, Alt A867684-867687869140-869163870694-870704871458-871463872562-872577873256-873256
PDB 3CYW, version 1,w0n1, Chain B, Ash25, Alt A867688-867691869164-869187870705-870715871464-871469872578-872593873257-873257
PDB 3CYW, version 1,w0n1, Chain B, Ash25, Alt B867692-867695869188-869211870716-870726871470-871475872594-872609873258-873258
PDB 3CYW, version 1,w0n1, Alt B867696-867699869212-869235870727-870737871476-871481872610-872625873259-873259
PDB 3CYW, version 1,w1n0, Chain A, Ash25, Alt A867700-867703869236-869259870738-870748871482-871487872626-872641873260-873260
PDB 3CYW, version 1,w1n0, Chain A, Ash25, Alt B867704-867707869260-869283870749-870759871488-871493872642-872657873261-873261
PDB 3CYW, version 1,w1n0, Alt A867708-867711869284-869307870760-870770871494-871499872658-872673873262-873262
PDB 3CYW, version 1,w1n0, Chain B, Ash25, Alt A867712-867715869308-869331870771-870781871500-871505872674-872689873263-873263
PDB 3CYW, version 1,w1n0, Chain B, Ash25, Alt B867716-867719869332-869355870782-870792871506-871511872690-872705873264-873264
PDB 3CYW, version 1,w1n0, Alt B867720-867723869356-869379870793-870803871512-871517872706-872721873265-873265
PDB 3CYW, version 1,w1n1, Chain A, Ash25, Alt A867724-867727869380-869403870804-870814871518-871523872722-872737873266-873266
PDB 3CYW, version 1,w1n1, Chain A, Ash25, Alt B867728-867731869404-869427870815-870825871524-871529872738-872753873267-873267
PDB 3CYW, version 1,w1n1, Alt A867732-867735869428-869451870826-870836871530-871535872754-872769873268-873268
PDB 3CYW, version 1,w1n1, Chain B, Ash25, Alt A867736-867739869452-869475870837-870847871536-871541872770-872785873269-873269
PDB 3CYW, version 1,w1n1, Chain B, Ash25, Alt B867740-867743869476-869499870848-870858871542-871547872786-872801873270-873270
PDB 3CYW, version 1,w1n1, Alt B867744-867747869500-869523870859-870869871548-871553872802-872817873271-873271
PDB 3CYW, version 2,w0n0, Chain A, Ash25, Alt A867748-867751869524-869547870870-870880871554-871559872818-872833873272-873272
PDB 3CYW, version 2,w0n0, Chain A, Ash25, Alt B867752-867755869548-869571870881-870891871560-871565872834-872849873273-873273
PDB 3CYW, version 2,w0n0, Alt A867756-867759869572-869595870892-870902871566-871571872850-872865873274-873274
PDB 3CYW, version 2,w0n0, Chain B, Ash25, Alt A867760-867763869596-869619870903-870913871572-871577872866-872881873275-873275
PDB 3CYW, version 2,w0n0, Chain B, Ash25, Alt B867764-867767869620-869643870914-870924871578-871583872882-872897873276-873276
PDB 3CYW, version 2,w0n0, Alt B867768-867771869644-869667870925-870935871584-871589872898-872913873277-873277
PDB 3CYW, version 2,w0n1, Chain A, Ash25, Alt A867772-867775869668-869691870936-870946871590-871595872914-872929873278-873278
PDB 3CYW, version 2,w0n1, Chain A, Ash25, Alt B867776-867779869692-869715870947-870957871596-871601872930-872945873279-873279
PDB 3CYW, version 2,w0n1, Alt A867780-867783869716-869739870958-870968871602-871607872946-872961873280-873280
PDB 3CYW, version 2,w0n1, Chain B, Ash25, Alt A867784-867787869740-869763870969-870979871608-871613872962-872977873281-873281
PDB 3CYW, version 2,w0n1, Chain B, Ash25, Alt B867788-867791869764-869787870980-870990871614-871619872978-872993873282-873282
PDB 3CYW, version 2,w0n1, Alt B867792-867795869788-869811870991-871001871620-871625872994-873009873283-873283
PDB 3CYW, version 2,w1n0, Chain A, Ash25, Alt A867796-867799869812-869835871002-871012871626-871631873010-873025873284-873284
PDB 3CYW, version 2,w1n0, Chain A, Ash25, Alt B867800-867803869836-869859871013-871023871632-871637873026-873041873285-873285
PDB 3CYW, version 2,w1n0, Alt A867804-867807869860-869883871024-871034871638-871643873042-873057873286-873286
PDB 3CYW, version 2,w1n0, Chain B, Ash25, Alt A867808-867811869884-869907871035-871045871644-871649873058-873073873287-873287
PDB 3CYW, version 2,w1n0, Chain B, Ash25, Alt B867812-867815869908-869931871046-871056871650-871655873074-873089873288-873288
PDB 3CYW, version 2,w1n0, Alt B867816-867819869932-869955871057-871067871656-871661873090-873105873289-873289
PDB 3CYW, version 2,w1n1, Chain A, Ash25, Alt A867820-867823869956-869979871068-871078871662-871667873106-873121873290-873290
PDB 3CYW, version 2,w1n1, Chain A, Ash25, Alt B867824-867827869980-870003871079-871089871668-871673873122-873137873291-873291
PDB 3CYW, version 2,w1n1, Alt A867828-867831870004-870027871090-871100871674-871679873138-873153873292-873292
PDB 3CYW, version 2,w1n1, Chain B, Ash25, Alt A867832-867835870028-870051871101-871111871680-871685873154-873169873293-873293
PDB 3CYW, version 2,w1n1, Chain B, Ash25, Alt B867836-867839870052-870075871112-871122871686-871691873170-873185873294-873294
PDB 3CYW, version 2,w1n1, Alt B867840-867843870076-870099871123-871133871692-871697873186-873201873295-873295
COMPLETION100%100%100%100%100%100%

Experiments 149-154: 100% completed

Experiments 149 to 154 (Vina), 100% 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.



TARGET: Active Site of PR
AD Exp. 149AD Exp. 150AD Exp. 151AD Exp. 152AD Exp. 153AD Exp. 154
Receptor StructureFull NCIEnamineChemBridgeAsinexVitas-MMaybridge
PDB 2ZYE, w0n0, Chn A, Ash25, Alt A865236-865239865380-865403866244-866254866640-866645866856-866871867432-867432
PDB 2ZYE, w0n0, Chn A, Ash25, Alt B865240-865243865404-865427866255-866265866646-866651866872-866887867433-867433
PDB 2ZYE, w0n0, Alt A865244-865247865428-865451866266-866276866652-866657866888-866903867434-867434
PDB 2ZYE, w0n0, Chn B, Ash125, Alt A865248-865251865452-865475866277-866287866658-866663866904-866919867435-867435
PDB 2ZYE, w0n0, Chn B, Ash125, Alt B865252-865255865476-865499866288-866298866664-866669866920-866935867436-867436
PDB 2ZYE, w0n0, Alt B865256-865259865500-865523866299-866309866670-866675866936-866951867437-867437
PDB 2ZYE, w0n1, Chn A, Ash25, Alt A865260-865263865524-865547866310-866320866676-866681866952-866967867438-867438
PDB 2ZYE, w0n1, Chn A, Ash25, Alt B865264-865267865548-865571866321-866331866682-866687866968-866983867439-867439
PDB 2ZYE, w0n1, Alt A865268-865271865572-865595866332-866342866688-866693866984-866999867440-867440
PDB 2ZYE, w0n1, Chn B, Ash125, Alt A865272-865275865596-865619866343-866353866694-866699867000-867015867441-867441
PDB 2ZYE, w0n1, Chn B, Ash125, Alt B865276-865279865620-865643866354-866364866700-866705867016-867031867442-867442
PDB 2ZYE, w0n1, Alt B865280-865283865644-865667866365-866375866706-866711867032-867047867443-867443
PDB 2ZYE, w1n0, Chn A, Ash25, Alt A865284-865287865668-865691866376-866386866712-866717867048-867063867444-867444
PDB 2ZYE, w1n0, Chn A, Ash25, Alt B865288-865291865692-865715866387-866397866718-866723867064-867079867445-867445
PDB 2ZYE, w1n0, Alt A865292-865295865716-865739866398-866408866724-866729867080-867095867446-867446
PDB 2ZYE, w1n0, Chn B, Ash125, Alt A865296-865299865740-865763866409-866419866730-866735867096-867111867447-867447
PDB 2ZYE, w1n0, Chn B, Ash125, Alt B865300-865303865764-865787866420-866430866736-866741867112-867127867448-867448
PDB 2ZYE, w1n0, Alt B865304-865307865788-865811866431-866441866742-866747867128-867143867449-867449
PDB 2ZYE, w1n1, Chn A, Ash25, Alt A865308-865311865812-865835866442-866452866748-866753867144-867159867450-867450
PDB 2ZYE, w1n1, Chn A, Ash25, Alt B865312-865315865836-865859866453-866463866754-866759867160-867175867451-867451
PDB 2ZYE, w1n1, Alt A865316-865319865860-865883866464-866474866760-866765867176-867191867452-867452
PDB 2ZYE, w1n1, Chn B, Ash125, Alt A865320-865323865884-865907866475-866485866766-866771867192-867207867453-867453
PDB 2ZYE, w1n1, Chn B, Ash125, Alt B865324-865327865908-865931866486-866496866772-866777867208-867223867454-867454
PDB 2ZYE, w1n1, Alt B865328-865331865932-865955866497-866507866778-866783867224-867239867455-867455
PDB 4JEC, w0n0, Chn A, Ash25865332-865335865956-865979866508-866518866784-866789867240-867255867456-867456
PDB 4JEC, w0n0, Chn B, Ash125865336-865339865980-866003866519-866529866790-866795867256-867271867457-867457
PDB 4JEC, w0n0865340-865343866004-866027866530-866540866796-866801867272-867287867458-867458
PDB 4JEC, w0n1, Chn A, Ash25865344-865347866028-866051866541-866551866802-866807867288-867303867459-867459
PDB 4JEC, w0n1, Chn B, Ash125865348-865351866052-866075866552-866562866808-866813867304-867319867460-867460
PDB 4JEC, w0n1865352-865355866076-866099866563-866573866814-866819867320-867335867461-867461
PDB 4JEC, w1n0, Chn A, Ash25865356-865359866100-866123866574-866584866820-866825867336-867351867462-867462
PDB 4JEC, w1n0, Chn B, Ash125865360-865363866124-866147866585-866595866826-866831867352-867367867463-867463
PDB 4JEC, w1n0865364-865367866148-866171866596-866606866832-866837867368-867383867464-867464
PDB 4JEC, w1n1, Chn A, Ash25865368-865371866172-866195866607-866617866838-866843867384-867399867465-867465
PDB 4JEC, w1n1, Chn B, Ash125865372-865375866196-866219866618-866628866844-866849867400-867415867466-867466
PDB 4JEC, w1n1865376-865379866220-866243866629-866639866850-866855867416-867431867467-867467
COMPLETION100%100%100%100%100%100%

Experiment Status Navigation

1 - 18 / 19 - 38 / 39 - 71 / 72 - 102 /
103 - 120 / 121 - 148 / 149 - 160 / 161 - 172
Corresponding Batches
1-3702 / 4000-26810 / 26811-97214 / 97215-281070 /
281071-552394 / 552395-847132 / 847133-873295 / 873296-954685


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: 12/09/2014 by Daniel N. Santiago, Ph.D.


©2003-2014 The Olson Laboratory, The Scripps Research Institute, All Rights Reserved.