Files
Reverso/docs/results/screen_HDAC2_full.csv
Junior B. 71069d3f10 Full 300-drug HDAC2 screen: specificity achieved, BG-1003 top hit
Corrected pipeline ran clean: 1 MSA query, 299/299 screened, 0 failures,
~$5-8 (vs the fragile 2.5hr/$15 version).

Results:
- Scale validation: HDAC inhibitors rank 1-9 (>=0.99); valproic-acid 0.90.
- DECISIVE specificity: best negative control = cetirizine rank 44 (P=0.39);
  all 26 negative controls rank low. Co-folding REJECTS unrelated drugs --
  exactly what connectivity could not do (where norethindrone/ciprofloxacin
  ranked top). The modality-pivot thesis vindicated at screen scale.
- Discovery: BG-1003 (rank 5, P=0.997, random sample) is the standout
  non-obvious binder, above several known HDAC inhibitors; also JW55,
  BRD-K14666757. 11 drugs P>0.9 (8 known inhibitors + 3 non-obvious).

Caveats kept honest: BG-1003 may be a known HDAC inhibitor in the random
sample (validation, not novelty) -- needs identity check; binding != efficacy;
prodrug/macrocycle false negatives. Full ranking in docs/results/.

Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
2026-06-26 10:05:06 +02:00

21 KiB

1rankdrugP_binderaffinityinclusion_reason
21trichostatin-a0.9995425343513489-2.8145930767059326related_mechanism
32vorinostat0.9994102716445923-1.736063003540039related_mechanism
43panobinostat0.9985321760177612-2.5815885066986084related_mechanism
54belinostat0.9969940185546875-2.1257152557373047related_mechanism
65BG-10030.9969587326049805-1.7902384996414185general_sample
76scriptaid0.9953755140304565-1.604792833328247related_mechanism
87mocetinostat0.9910330772399902-1.1003236770629883related_mechanism
98entinostat0.9900848865509033-0.66916424036026related_mechanism
109apicidin0.9881076812744141-2.1283297538757324related_mechanism
1110BRD-K146667570.9683372974395752-0.6549662351608276general_sample
1211JW550.9362592697143555-0.4662295877933502general_sample
1312valproic-acid0.89813995361328120.37430477142333984related_mechanism
1413FIT0.83139407634735110.08768215775489807general_sample
1514hydroxyurea0.75785315036773681.246307611465454ground_truth
1615ibuprofen0.74125099182128912.238396167755127related_mechanism
1716sulforaphane0.7393482923507690.3284870982170105related_mechanism
1817BRD-K103027280.7058488130569458-0.9450978636741638general_sample
1918BRD-K612850420.65489280223846440.49822238087654114general_sample
2019ciprofibrate0.6339347362518311.9368321895599365general_sample
2120KI-164250.60120230913162230.6640514731407166general_sample
2221curcumin0.59896755218505861.486403226852417related_mechanism
2322BRD-K296606190.59052491188049320.12171633541584015general_sample
2423resveratrol0.57837712764739991.2722764015197754related_mechanism
2524BRD-K278243570.5645234584808350.1906198263168335general_sample
2625tadalafil0.56159007549285890.007123969495296478related_mechanism
2726BRD-K462415660.54969334602355960.8938988447189331general_sample
2827BRD-K996330920.5473401546478271-0.44378313422203064general_sample
2928BRD-K323894770.5432510375976562-0.9505497813224792general_sample
3029talnetant0.5365580320358276-0.4235907196998596general_sample
3130montelukast0.51700866222381590.7837215662002563related_mechanism
3231tetracaine0.5148984193801880.486468642950058general_sample
3332SA-14800010.5129876732826233-0.14114731550216675general_sample
3433lawsone0.51268804073333741.3275636434555054general_sample
3534quercetin0.51123011112213130.35112306475639343related_mechanism
3635BRD-K673285140.478971302509307861.6453043222427368general_sample
3736glutamine0.45807951688766482.2292144298553467ground_truth
3837romidepsin0.438159316778183-0.6780526638031006related_mechanism
3938BRD-K193621200.43379056453704834-0.38182151317596436general_sample
4039rifaximin0.43118005990982056-0.007878035306930542general_sample
4140palmitoylethanolamide0.42537486553192141.5332996845245361general_sample
4241D-641310.42439651489257811.8345916271209717general_sample
4342deferasirox0.4145701527595520.8550795912742615related_mechanism
4443BRD-K393793090.395160615444183351.2569950819015503general_sample
4544cetirizine0.391268134117126461.497683048248291negative_control
4645decitabine0.39057296514511110.9013112783432007related_mechanism
4746ingenol0.388321578502655031.2636841535568237general_sample
4847BRD-K025580720.383828461170196531.3527982234954834general_sample
4948lestaurtinib0.375808119773864750.5706255435943604general_sample
5049BRD-K225469590.3735773563385011.4228181838989258general_sample
5150sulfasalazine0.37134784460067750.9489234089851379related_mechanism
5251brompheniramine0.365282416343688960.7533001899719238general_sample
5352SKI-II0.36339187622070311.0488131046295166general_sample
5453BRD-K031420040.35386493802070620.4557762145996094general_sample
5554miltefosine0.35245767235755921.3234755992889404general_sample
5655lidocaine0.35052493214607242.832113265991211negative_control
5756omeprazole0.34037074446678161.4137210845947266negative_control
5857BW-B70C0.340084135532379151.2555820941925049general_sample
5958azacitidine0.333036959171295170.8310854434967041related_mechanism
6059KO-1430.33238181471824646-0.9562602043151855general_sample
6160trioxsalen0.332125812768936162.046276569366455general_sample
6261dexchlorpheniramine0.32835626602172851.02620530128479general_sample
6362ciprofloxacin0.326682507991790770.26640501618385315negative_control
6463aspirin0.32549828290939332.339493751525879related_mechanism
6564BRD-K559666660.3211105465888977-0.2134701907634735general_sample
6665carisoprodol0.31412205100059511.6034519672393799general_sample
6766tetracycline0.312555789947509771.2801803350448608negative_control
6867atorvastatin0.31228300929069520.5527983903884888related_mechanism
6968BRD-K191053250.3045218586921692-0.2390911877155304general_sample
7069BRD-A276405680.30269703269004821.965691328048706general_sample
7170phenolphthalein0.30019485950469970.9219919443130493general_sample
7271BRD-K711823910.297572642564773560.5220360159873962general_sample
7372BRD-K380619430.28914165496826170.14858180284500122general_sample
7473BRD-K934450520.288179785013198850.7619435787200928general_sample
7574halofantrine0.288063585758209230.008057385683059692general_sample
7675BRD-K169124440.28658565878868103-0.0714123547077179general_sample
7776BRD-K394316010.2835044860839844-0.3456823229789734general_sample
7877LY-3414950.275827407836914060.44341373443603516general_sample
7978tyrphostin-A90.27544048428535461.5046072006225586general_sample
8079BRD-K874496900.266413748264312742.289837121963501general_sample
8180BRD-K877206000.26518392562866210.2896602153778076general_sample
8281fexofenadine0.264159053564071661.2466082572937012negative_control
8382BRD-K332840650.26303899288177490.6950460076332092general_sample
8483ITE0.2573634982109071.146105170249939general_sample
8584amoxicillin0.255680233240127561.8630526065826416negative_control
8685BRD-K458894410.254481583833694460.6300027966499329general_sample
8786BRD-K525247420.251035571098327641.058586835861206general_sample
8887methotrexate0.244244366884231571.9891445636749268general_sample
8988BRD-K674707880.241843253374099731.50880765914917general_sample
9089ethinyl-estradiol0.241755008697509771.410076379776001negative_control
9190lisinopril0.24009148776531221.5881357192993164general_sample
9291BRD-K934112570.23802407085895538-0.2541484236717224general_sample
9392BRD-K713531540.237999945878982540.5835225582122803general_sample
9493cyclazosin0.231584161520004270.03154781460762024general_sample
9594BRD-K742717010.230764150619506840.7160882353782654general_sample
9695BRD-K056475010.2291751652956009-0.06926438212394714general_sample
9796BRD-K786362750.228918224573135380.7736002206802368general_sample
9897ditolylguanidine0.22764420509338381.7872586250305176general_sample
9998BRD-K126837030.22574575245380402-0.5894231200218201general_sample
10099BRD-K421978780.224897235631942750.9392799139022827general_sample
101100ranitidine0.22431579232215881.0414822101593018negative_control
102101BRD-K008123960.22040738165378571.7750279903411865general_sample
103102SA-19217830.219419091939926150.7298216223716736general_sample
104103BRD-K577567440.218367636203765871.2867426872253418general_sample
105104oprozomib0.21710711717605591.1919209957122803general_sample
106105astemizole0.21565340459346771.7033143043518066negative_control
107106BRD-K019773180.215038910508155821.926210641860962general_sample
108107neostigmine0.206588566303253171.2066024541854858general_sample
109108BRD-K869975570.20637124776840211.7264163494110107general_sample
110109BRD-K072760350.206101328134536740.22332103550434113general_sample
111110BRD-K427330370.206077545881271360.4705517292022705general_sample
112111BRD-K880921330.203294396400451661.5231980085372925general_sample
113112BRD-K074646130.197922676801681520.9103862047195435general_sample
114113BRD-K034634400.197634175419807430.04750436544418335general_sample
115114U-54494A0.196996495127677920.6771597266197205general_sample
116115BRD-K959956610.196575224399566650.9159876704216003general_sample
117116BRD-K352340110.193742096424102781.016001582145691general_sample
118117BRD-A139146620.19267174601554870.49716946482658386general_sample
119118BRD-K874264990.19177326560020447-0.050703004002571106general_sample
120119BRD-K807477590.19016335904598236-0.5651810765266418general_sample
121120BRD-K231541360.189872413873672492.289987802505493general_sample
122121BRD-K529715520.188871741294860840.9786604046821594general_sample
123122BRD-K152599240.18822440505027771.4186360836029053general_sample
124123BRD-K607035280.188062742352485660.40015730261802673general_sample
125124BRD-K277440610.18599444627761842.612982749938965general_sample
126125BRD-K194162180.184071332216262821.7156975269317627general_sample
127126loratadine0.183281347155570982.494800090789795negative_control
128127BRD-K277118050.182291328907012940.4912426173686981general_sample
129128BRD-K677276340.17958897352218628-0.022484712302684784general_sample
130129BRD-K089956260.178505137562751773.004214286804199general_sample
131130BRD-K763218900.17720356583595276-0.8629432320594788general_sample
132131PD-03259010.17634169757366181.1065287590026855general_sample
133132BRD-K920288200.17633903026580810.864924430847168general_sample
134133BRD-K580968900.174603521823883061.0638632774353027general_sample
135134clotrimazole0.173790663480758671.719211459159851negative_control
136135terbinafine0.17341613769531251.7575925588607788negative_control
137136BRD-K829250700.173249304294586182.892310619354248general_sample
138137BRD-K368200920.170345768332481380.4257924556732178general_sample
139138BRD-K996289320.16874915361404420.9402509927749634general_sample
140139aliskiren0.16756138205528260.6590442657470703general_sample
141140BRD-K938807700.166214436292648321.163874864578247general_sample
142141BRD-K119893410.166088193655014040.6260548233985901general_sample
143142BRD-K067145350.165184706449508671.6651201248168945general_sample
144143BRD-K385885050.16493880748748780.26500213146209717general_sample
145144BRD-K907057450.1639932394027710.8484952449798584general_sample
146145BRD-A412289410.163535296916961670.19634002447128296general_sample
147146BRD-K040097340.162888735532760622.185487747192383general_sample
148147AZD-64820.162430450320243841.668942928314209general_sample
149148BRD-K306594530.16154772043228150.7147446274757385general_sample
150149BRD-K501207860.1614249199628832.1996657848358154general_sample
151150BRD-K296355340.161225229501724240.5763481855392456general_sample
152151BRD-K580728640.161020368337631231.7533352375030518general_sample
153152pomalidomide0.160269290208816531.1876976490020752related_mechanism
154153BRD-K084824010.160069137811660771.2936341762542725general_sample
155154BRD-K383204770.15773807466030122.0174200534820557general_sample
156155BRD-K627688240.15741279721260070.2853902280330658general_sample
157156BRD-K156725230.156026527285575870.25686198472976685general_sample
158157BRD-K570648030.154264360666275022.142756223678589general_sample
159158demeclocycline0.154020830988883971.8052453994750977general_sample
160159BRD-K813125430.153994083404541020.9155179858207703general_sample
161160BRD-K653952730.152617126703262331.9891328811645508general_sample
162161BRD-K912696530.151879593729972841.9947938919067383general_sample
163162BRD-K989970450.150977581739425660.6952972412109375general_sample
164163BRD-K440367690.149957746267318730.2860259413719177general_sample
165164BRD-K698865080.147848308086395261.4674654006958008general_sample
166165BRD-K015286880.14779181778430941.2374709844589233general_sample
167166BRD-K452003890.147630333900451660.9359119534492493general_sample
168167diphenhydramine0.146305561065673831.6897326707839966negative_control
169168BRD-K987106610.14541047811508180.5531234741210938general_sample
170169BRD-K216359430.144156262278556821.7998664379119873general_sample
171170sildenafil0.143328577280044560.24974015355110168related_mechanism
172171BRD-K143566810.142446681857109070.1876475214958191general_sample
173172BRD-K469361090.14241780340671541.5194870233535767general_sample
174173TH-3020.141570851206779480.3173200488090515general_sample
175174caffeine0.141261219978332522.3276991844177246negative_control
176175BRD-K534431650.140101015567779541.1625938415527344general_sample
177176BRD-K733887760.139877051115036-0.3698955178260803general_sample
178177BRD-K645204840.13755407929420470.7576441764831543general_sample
179178norethindrone0.136448398232460021.541637659072876negative_control
180179BRD-K136268710.136025011539459231.4089312553405762general_sample
181180BRD-K729726000.134399950504302981.1684551239013672general_sample
182181prednisolone0.133600205183029170.8050864338874817related_mechanism
183182BRD-K722324210.133456230163574222.274737596511841general_sample
184183BRD-A438855980.13291546702384952.1677091121673584general_sample
185184loperamide0.132243469357490541.2183666229248047negative_control
186185BRD-K094873230.132142722606658942.15812611579895general_sample
187186BRD-K133072540.132118642330169681.0333926677703857general_sample
188187BRD-K935411170.130472764372825622.168461322784424general_sample
189188BRD-K402305140.129152461886405940.6537739038467407general_sample
190189BRD-K074003310.129122644662857061.7710614204406738general_sample
191190BRD-A782367930.127361685037612921.1413218975067139general_sample
192191BRD-K952418010.126409947872161870.00014099478721618652general_sample
193192BRD-K580239870.12624514102935790.5590131878852844general_sample
194193BRD-K876695740.125995248556137081.7269186973571777general_sample
195194BRD-K745534610.125378370285034182.184779644012451general_sample
196195pipamperone0.124776467680931090.1865198016166687general_sample
197196JNJ-77066210.124473489820957180.35190898180007935general_sample
198197BRD-K521836300.124139823019504552.428985118865967general_sample
199198BRD-K574907540.123719550669193270.41090428829193115general_sample
200199BRD-K726927630.123527914285659790.3076161742210388general_sample
201200enilconazole0.122761234641075131.0041255950927734general_sample
202201BRD-K815249960.122159093618392940.6418701410293579general_sample
203202BRD-K731551230.11928012967109680.6843189001083374general_sample
204203BRD-K335286400.118788778781890870.5734832286834717general_sample
205204BRD-K381812880.118080288171768191.7954599857330322general_sample
206205QX-3140.117776133120059972.060868501663208general_sample
207206doxycycline0.117094278335571291.192191243171692negative_control
208207BRD-K685046180.116845786571502692.608350992202759general_sample
209208levonorgestrel0.115911990404129031.626094937324524negative_control
210209itraconazole0.11584744602441788-0.09887504577636719negative_control
211210BRD-K144831370.114808320999145511.6506483554840088general_sample
212211BRD-K759908260.113969027996063230.9468180537223816general_sample
213212VTP-279990.113717824220657350.8909273147583008general_sample
214213BRD-K032353590.113179005682468412.4507906436920166general_sample
215214diazepam0.112563438713550571.7679884433746338general_sample
216215simvastatin0.111689329147338871.3542425632476807related_mechanism
217216BRD-K383734570.110870271921157840.11042767763137817general_sample
218217SB-2585850.11058941483497620.9937275648117065general_sample
219218azithromycin0.110500246286392210.09130436182022095negative_control
220219BRD-K979558410.110189817845821380.5305709838867188general_sample
221220BRD-K977175220.108455747365951540.4835914969444275general_sample
222221thalidomide0.108362138271331792.0089573860168457related_mechanism
223222reserpic-acid0.107579946517944341.4694583415985107general_sample
224223BRD-K516441970.107019521296024320.9039517641067505general_sample
225224anastrozole0.103589124977588650.9844931960105896general_sample
226225BRD-K239613900.10208642482757568-0.3048904538154602general_sample
227226BRD-K824695330.100292697548866271.1784133911132812general_sample
228227BRD-K683255000.09930589795112611.217383861541748general_sample
229228verapamil0.098372772336006161.61649489402771general_sample
230229BRD-K005041560.097030319273471832.15120267868042general_sample
231230BRD-A571070940.096963152289390562.0873100757598877general_sample
232231BRD-K923338220.096572443842887880.3130739629268646general_sample
233232BRD-K896752500.095529988408088681.096104621887207general_sample
234233BRD-K201518980.095351710915565491.663360834121704general_sample
235234BRD-K348113240.095062889158725741.636451005935669general_sample
236235hydrocortisone0.094834268093109131.3085203170776367related_mechanism
237236BRD-K042327100.093646779656410220.9871090650558472general_sample
238237BRD-K165390110.092674158513545992.0138421058654785general_sample
239238lenalidomide0.091573968529701231.7614586353302002related_mechanism
240239dapivirine0.089178323745727541.1204332113265991general_sample
241240BRD-K829354850.08895972371101381.5348076820373535general_sample
242241fluconazole0.088619954884052280.7705867886543274negative_control
243242miconazole0.088473320007324220.3530352711677551negative_control
244243BRD-K046430520.087288118898868561.8453972339630127general_sample
245244trimethoprim0.087140932679176331.5980050563812256negative_control
246245BRD-K598872510.08359691500663757-0.2983150780200958general_sample
247246BRD-K976418780.082904934883117681.6386921405792236general_sample
248247BRD-K365164100.080522134900093081.1813796758651733general_sample
249248BRD-K634312400.080464899539947510.8348743915557861general_sample
250249BRD-K078501480.08010258525609971.1315404176712036general_sample
251250ketoconazole0.07924821227788925-0.2652745544910431negative_control
252251BRD-K609949200.079066239297389981.9567651748657227general_sample
253252medroxyprogesterone-acetate0.078169286251068121.2908352613449097negative_control
254253BRD-K426101740.078112974762916562.000000476837158general_sample
255254BRD-K913392940.077437996864318851.6037771701812744general_sample
256255BRD-K478854510.076661810278892521.7753000259399414general_sample
257256BRD-K310429550.07525031268596649-0.02010802924633026general_sample
258257BRD-K857639710.075245670974254610.8542464971542358general_sample
259258BRD-K733607740.074043124914169310.08928011357784271general_sample
260259laropiprant0.073217116296291351.2876667976379395general_sample
261260BRD-K344621870.072176352143287662.635417938232422general_sample
262261BRD-K009303350.071787014603614811.4565761089324951general_sample
263262BRD-K981133450.070179075002670290.6807817220687866general_sample
264263BRD-K396859460.069699577987194060.20744098722934723general_sample
265264ketocholesterol0.068652041256427761.517796516418457general_sample
266265BRD-K546875410.067335389554500581.6019880771636963general_sample
267266BRD-K895548820.065966278314590450.9116415977478027general_sample
268267adrenosterone0.065599277615547181.6499176025390625general_sample
269268oseltamivir-carboxylate0.060346044600009921.8670696020126343general_sample
270269BRD-K335148490.060330968350172040.9989179968833923general_sample
271270BRD-K622651980.05978174880146982.0923120975494385general_sample
272271BRD-K015205950.0595223680138587951.1388102769851685general_sample
273272BRD-K759650290.059094093739986420.8850012421607971general_sample
274273BRD-K603795290.0566005297005176541.3942689895629883general_sample
275274BRD-K773238000.056288685649633410.76136714220047general_sample
276275BRD-K932003530.055661424994468691.367753028869629general_sample
277276BRD-K393378650.05477663874626161.8628408908843994general_sample
278277BRD-K344124420.052678063511848451.960115909576416general_sample
279278BRD-K418669790.050120912492275240.5144319534301758general_sample
280279ticagrelor0.0490064695477485660.0014074146747589111related_mechanism
281280BRD-K408295140.048179283738136290.4225776195526123general_sample
282281BRD-K022570230.0461592562496662141.8649888038635254general_sample
283282BRD-K471053240.0423368811607360840.6837743520736694general_sample
284283BRD-K799923000.041706457734107971.2891095876693726general_sample
285284BRD-K439053450.0402758978307247162.065195322036743general_sample
286285BRD-K422694380.039336502552032471.3552615642547607general_sample
287286BRD-K563497990.037279199808835981.6540254354476929general_sample
288287dexamethasone-acetate0.036630183458328251.0805904865264893general_sample
289288BRD-K276758590.033877108246088031.9398986101150513general_sample
290289SB-5253340.0322055779397487641.5904217958450317general_sample
291290rucaparib0.032115604728460310.8603106141090393general_sample
292291BRD-K457873910.0311394482851028440.741227388381958general_sample
293292pregnenolone0.0309069771319627761.5815171003341675general_sample
294293BRD-K196459920.030168298631906511.7404652833938599general_sample
295294BRD-K503092720.0287836361676454541.5358946323394775general_sample
296295dexamethasone0.0270899794995784760.6470061540603638related_mechanism
297296torin-10.02660956233739853-0.252296507358551general_sample
298297BRD-K082465880.022574091330170632.5512869358062744general_sample
299298BRD-K874004320.021548971533775331.3216978311538696general_sample
300299AV-6080.0204702597111463551.0707037448883057general_sample