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>
21 KiB
21 KiB
| 1 | rank | drug | P_binder | affinity | inclusion_reason |
|---|---|---|---|---|---|
| 2 | 1 | trichostatin-a | 0.9995425343513489 | -2.8145930767059326 | related_mechanism |
| 3 | 2 | vorinostat | 0.9994102716445923 | -1.736063003540039 | related_mechanism |
| 4 | 3 | panobinostat | 0.9985321760177612 | -2.5815885066986084 | related_mechanism |
| 5 | 4 | belinostat | 0.9969940185546875 | -2.1257152557373047 | related_mechanism |
| 6 | 5 | BG-1003 | 0.9969587326049805 | -1.7902384996414185 | general_sample |
| 7 | 6 | scriptaid | 0.9953755140304565 | -1.604792833328247 | related_mechanism |
| 8 | 7 | mocetinostat | 0.9910330772399902 | -1.1003236770629883 | related_mechanism |
| 9 | 8 | entinostat | 0.9900848865509033 | -0.66916424036026 | related_mechanism |
| 10 | 9 | apicidin | 0.9881076812744141 | -2.1283297538757324 | related_mechanism |
| 11 | 10 | BRD-K14666757 | 0.9683372974395752 | -0.6549662351608276 | general_sample |
| 12 | 11 | JW55 | 0.9362592697143555 | -0.4662295877933502 | general_sample |
| 13 | 12 | valproic-acid | 0.8981399536132812 | 0.37430477142333984 | related_mechanism |
| 14 | 13 | FIT | 0.8313940763473511 | 0.08768215775489807 | general_sample |
| 15 | 14 | hydroxyurea | 0.7578531503677368 | 1.246307611465454 | ground_truth |
| 16 | 15 | ibuprofen | 0.7412509918212891 | 2.238396167755127 | related_mechanism |
| 17 | 16 | sulforaphane | 0.739348292350769 | 0.3284870982170105 | related_mechanism |
| 18 | 17 | BRD-K10302728 | 0.7058488130569458 | -0.9450978636741638 | general_sample |
| 19 | 18 | BRD-K61285042 | 0.6548928022384644 | 0.49822238087654114 | general_sample |
| 20 | 19 | ciprofibrate | 0.633934736251831 | 1.9368321895599365 | general_sample |
| 21 | 20 | KI-16425 | 0.6012023091316223 | 0.6640514731407166 | general_sample |
| 22 | 21 | curcumin | 0.5989675521850586 | 1.486403226852417 | related_mechanism |
| 23 | 22 | BRD-K29660619 | 0.5905249118804932 | 0.12171633541584015 | general_sample |
| 24 | 23 | resveratrol | 0.5783771276473999 | 1.2722764015197754 | related_mechanism |
| 25 | 24 | BRD-K27824357 | 0.564523458480835 | 0.1906198263168335 | general_sample |
| 26 | 25 | tadalafil | 0.5615900754928589 | 0.007123969495296478 | related_mechanism |
| 27 | 26 | BRD-K46241566 | 0.5496933460235596 | 0.8938988447189331 | general_sample |
| 28 | 27 | BRD-K99633092 | 0.5473401546478271 | -0.44378313422203064 | general_sample |
| 29 | 28 | BRD-K32389477 | 0.5432510375976562 | -0.9505497813224792 | general_sample |
| 30 | 29 | talnetant | 0.5365580320358276 | -0.4235907196998596 | general_sample |
| 31 | 30 | montelukast | 0.5170086622238159 | 0.7837215662002563 | related_mechanism |
| 32 | 31 | tetracaine | 0.514898419380188 | 0.486468642950058 | general_sample |
| 33 | 32 | SA-1480001 | 0.5129876732826233 | -0.14114731550216675 | general_sample |
| 34 | 33 | lawsone | 0.5126880407333374 | 1.3275636434555054 | general_sample |
| 35 | 34 | quercetin | 0.5112301111221313 | 0.35112306475639343 | related_mechanism |
| 36 | 35 | BRD-K67328514 | 0.47897130250930786 | 1.6453043222427368 | general_sample |
| 37 | 36 | glutamine | 0.4580795168876648 | 2.2292144298553467 | ground_truth |
| 38 | 37 | romidepsin | 0.438159316778183 | -0.6780526638031006 | related_mechanism |
| 39 | 38 | BRD-K19362120 | 0.43379056453704834 | -0.38182151317596436 | general_sample |
| 40 | 39 | rifaximin | 0.43118005990982056 | -0.007878035306930542 | general_sample |
| 41 | 40 | palmitoylethanolamide | 0.4253748655319214 | 1.5332996845245361 | general_sample |
| 42 | 41 | D-64131 | 0.4243965148925781 | 1.8345916271209717 | general_sample |
| 43 | 42 | deferasirox | 0.414570152759552 | 0.8550795912742615 | related_mechanism |
| 44 | 43 | BRD-K39379309 | 0.39516061544418335 | 1.2569950819015503 | general_sample |
| 45 | 44 | cetirizine | 0.39126813411712646 | 1.497683048248291 | negative_control |
| 46 | 45 | decitabine | 0.3905729651451111 | 0.9013112783432007 | related_mechanism |
| 47 | 46 | ingenol | 0.38832157850265503 | 1.2636841535568237 | general_sample |
| 48 | 47 | BRD-K02558072 | 0.38382846117019653 | 1.3527982234954834 | general_sample |
| 49 | 48 | lestaurtinib | 0.37580811977386475 | 0.5706255435943604 | general_sample |
| 50 | 49 | BRD-K22546959 | 0.373577356338501 | 1.4228181838989258 | general_sample |
| 51 | 50 | sulfasalazine | 0.3713478446006775 | 0.9489234089851379 | related_mechanism |
| 52 | 51 | brompheniramine | 0.36528241634368896 | 0.7533001899719238 | general_sample |
| 53 | 52 | SKI-II | 0.3633918762207031 | 1.0488131046295166 | general_sample |
| 54 | 53 | BRD-K03142004 | 0.3538649380207062 | 0.4557762145996094 | general_sample |
| 55 | 54 | miltefosine | 0.3524576723575592 | 1.3234755992889404 | general_sample |
| 56 | 55 | lidocaine | 0.3505249321460724 | 2.832113265991211 | negative_control |
| 57 | 56 | omeprazole | 0.3403707444667816 | 1.4137210845947266 | negative_control |
| 58 | 57 | BW-B70C | 0.34008413553237915 | 1.2555820941925049 | general_sample |
| 59 | 58 | azacitidine | 0.33303695917129517 | 0.8310854434967041 | related_mechanism |
| 60 | 59 | KO-143 | 0.33238181471824646 | -0.9562602043151855 | general_sample |
| 61 | 60 | trioxsalen | 0.33212581276893616 | 2.046276569366455 | general_sample |
| 62 | 61 | dexchlorpheniramine | 0.3283562660217285 | 1.02620530128479 | general_sample |
| 63 | 62 | ciprofloxacin | 0.32668250799179077 | 0.26640501618385315 | negative_control |
| 64 | 63 | aspirin | 0.3254982829093933 | 2.339493751525879 | related_mechanism |
| 65 | 64 | BRD-K55966666 | 0.3211105465888977 | -0.2134701907634735 | general_sample |
| 66 | 65 | carisoprodol | 0.3141220510005951 | 1.6034519672393799 | general_sample |
| 67 | 66 | tetracycline | 0.31255578994750977 | 1.2801803350448608 | negative_control |
| 68 | 67 | atorvastatin | 0.3122830092906952 | 0.5527983903884888 | related_mechanism |
| 69 | 68 | BRD-K19105325 | 0.3045218586921692 | -0.2390911877155304 | general_sample |
| 70 | 69 | BRD-A27640568 | 0.3026970326900482 | 1.965691328048706 | general_sample |
| 71 | 70 | phenolphthalein | 0.3001948595046997 | 0.9219919443130493 | general_sample |
| 72 | 71 | BRD-K71182391 | 0.29757264256477356 | 0.5220360159873962 | general_sample |
| 73 | 72 | BRD-K38061943 | 0.2891416549682617 | 0.14858180284500122 | general_sample |
| 74 | 73 | BRD-K93445052 | 0.28817978501319885 | 0.7619435787200928 | general_sample |
| 75 | 74 | halofantrine | 0.28806358575820923 | 0.008057385683059692 | general_sample |
| 76 | 75 | BRD-K16912444 | 0.28658565878868103 | -0.0714123547077179 | general_sample |
| 77 | 76 | BRD-K39431601 | 0.2835044860839844 | -0.3456823229789734 | general_sample |
| 78 | 77 | LY-341495 | 0.27582740783691406 | 0.44341373443603516 | general_sample |
| 79 | 78 | tyrphostin-A9 | 0.2754404842853546 | 1.5046072006225586 | general_sample |
| 80 | 79 | BRD-K87449690 | 0.26641374826431274 | 2.289837121963501 | general_sample |
| 81 | 80 | BRD-K87720600 | 0.2651839256286621 | 0.2896602153778076 | general_sample |
| 82 | 81 | fexofenadine | 0.26415905356407166 | 1.2466082572937012 | negative_control |
| 83 | 82 | BRD-K33284065 | 0.2630389928817749 | 0.6950460076332092 | general_sample |
| 84 | 83 | ITE | 0.257363498210907 | 1.146105170249939 | general_sample |
| 85 | 84 | amoxicillin | 0.25568023324012756 | 1.8630526065826416 | negative_control |
| 86 | 85 | BRD-K45889441 | 0.25448158383369446 | 0.6300027966499329 | general_sample |
| 87 | 86 | BRD-K52524742 | 0.25103557109832764 | 1.058586835861206 | general_sample |
| 88 | 87 | methotrexate | 0.24424436688423157 | 1.9891445636749268 | general_sample |
| 89 | 88 | BRD-K67470788 | 0.24184325337409973 | 1.50880765914917 | general_sample |
| 90 | 89 | ethinyl-estradiol | 0.24175500869750977 | 1.410076379776001 | negative_control |
| 91 | 90 | lisinopril | 0.2400914877653122 | 1.5881357192993164 | general_sample |
| 92 | 91 | BRD-K93411257 | 0.23802407085895538 | -0.2541484236717224 | general_sample |
| 93 | 92 | BRD-K71353154 | 0.23799994587898254 | 0.5835225582122803 | general_sample |
| 94 | 93 | cyclazosin | 0.23158416152000427 | 0.03154781460762024 | general_sample |
| 95 | 94 | BRD-K74271701 | 0.23076415061950684 | 0.7160882353782654 | general_sample |
| 96 | 95 | BRD-K05647501 | 0.2291751652956009 | -0.06926438212394714 | general_sample |
| 97 | 96 | BRD-K78636275 | 0.22891822457313538 | 0.7736002206802368 | general_sample |
| 98 | 97 | ditolylguanidine | 0.2276442050933838 | 1.7872586250305176 | general_sample |
| 99 | 98 | BRD-K12683703 | 0.22574575245380402 | -0.5894231200218201 | general_sample |
| 100 | 99 | BRD-K42197878 | 0.22489723563194275 | 0.9392799139022827 | general_sample |
| 101 | 100 | ranitidine | 0.2243157923221588 | 1.0414822101593018 | negative_control |
| 102 | 101 | BRD-K00812396 | 0.2204073816537857 | 1.7750279903411865 | general_sample |
| 103 | 102 | SA-1921783 | 0.21941909193992615 | 0.7298216223716736 | general_sample |
| 104 | 103 | BRD-K57756744 | 0.21836763620376587 | 1.2867426872253418 | general_sample |
| 105 | 104 | oprozomib | 0.2171071171760559 | 1.1919209957122803 | general_sample |
| 106 | 105 | astemizole | 0.2156534045934677 | 1.7033143043518066 | negative_control |
| 107 | 106 | BRD-K01977318 | 0.21503891050815582 | 1.926210641860962 | general_sample |
| 108 | 107 | neostigmine | 0.20658856630325317 | 1.2066024541854858 | general_sample |
| 109 | 108 | BRD-K86997557 | 0.2063712477684021 | 1.7264163494110107 | general_sample |
| 110 | 109 | BRD-K07276035 | 0.20610132813453674 | 0.22332103550434113 | general_sample |
| 111 | 110 | BRD-K42733037 | 0.20607754588127136 | 0.4705517292022705 | general_sample |
| 112 | 111 | BRD-K88092133 | 0.20329439640045166 | 1.5231980085372925 | general_sample |
| 113 | 112 | BRD-K07464613 | 0.19792267680168152 | 0.9103862047195435 | general_sample |
| 114 | 113 | BRD-K03463440 | 0.19763417541980743 | 0.04750436544418335 | general_sample |
| 115 | 114 | U-54494A | 0.19699649512767792 | 0.6771597266197205 | general_sample |
| 116 | 115 | BRD-K95995661 | 0.19657522439956665 | 0.9159876704216003 | general_sample |
| 117 | 116 | BRD-K35234011 | 0.19374209642410278 | 1.016001582145691 | general_sample |
| 118 | 117 | BRD-A13914662 | 0.1926717460155487 | 0.49716946482658386 | general_sample |
| 119 | 118 | BRD-K87426499 | 0.19177326560020447 | -0.050703004002571106 | general_sample |
| 120 | 119 | BRD-K80747759 | 0.19016335904598236 | -0.5651810765266418 | general_sample |
| 121 | 120 | BRD-K23154136 | 0.18987241387367249 | 2.289987802505493 | general_sample |
| 122 | 121 | BRD-K52971552 | 0.18887174129486084 | 0.9786604046821594 | general_sample |
| 123 | 122 | BRD-K15259924 | 0.1882244050502777 | 1.4186360836029053 | general_sample |
| 124 | 123 | BRD-K60703528 | 0.18806274235248566 | 0.40015730261802673 | general_sample |
| 125 | 124 | BRD-K27744061 | 0.1859944462776184 | 2.612982749938965 | general_sample |
| 126 | 125 | BRD-K19416218 | 0.18407133221626282 | 1.7156975269317627 | general_sample |
| 127 | 126 | loratadine | 0.18328134715557098 | 2.494800090789795 | negative_control |
| 128 | 127 | BRD-K27711805 | 0.18229132890701294 | 0.4912426173686981 | general_sample |
| 129 | 128 | BRD-K67727634 | 0.17958897352218628 | -0.022484712302684784 | general_sample |
| 130 | 129 | BRD-K08995626 | 0.17850513756275177 | 3.004214286804199 | general_sample |
| 131 | 130 | BRD-K76321890 | 0.17720356583595276 | -0.8629432320594788 | general_sample |
| 132 | 131 | PD-0325901 | 0.1763416975736618 | 1.1065287590026855 | general_sample |
| 133 | 132 | BRD-K92028820 | 0.1763390302658081 | 0.864924430847168 | general_sample |
| 134 | 133 | BRD-K58096890 | 0.17460352182388306 | 1.0638632774353027 | general_sample |
| 135 | 134 | clotrimazole | 0.17379066348075867 | 1.719211459159851 | negative_control |
| 136 | 135 | terbinafine | 0.1734161376953125 | 1.7575925588607788 | negative_control |
| 137 | 136 | BRD-K82925070 | 0.17324930429458618 | 2.892310619354248 | general_sample |
| 138 | 137 | BRD-K36820092 | 0.17034576833248138 | 0.4257924556732178 | general_sample |
| 139 | 138 | BRD-K99628932 | 0.1687491536140442 | 0.9402509927749634 | general_sample |
| 140 | 139 | aliskiren | 0.1675613820552826 | 0.6590442657470703 | general_sample |
| 141 | 140 | BRD-K93880770 | 0.16621443629264832 | 1.163874864578247 | general_sample |
| 142 | 141 | BRD-K11989341 | 0.16608819365501404 | 0.6260548233985901 | general_sample |
| 143 | 142 | BRD-K06714535 | 0.16518470644950867 | 1.6651201248168945 | general_sample |
| 144 | 143 | BRD-K38588505 | 0.1649388074874878 | 0.26500213146209717 | general_sample |
| 145 | 144 | BRD-K90705745 | 0.163993239402771 | 0.8484952449798584 | general_sample |
| 146 | 145 | BRD-A41228941 | 0.16353529691696167 | 0.19634002447128296 | general_sample |
| 147 | 146 | BRD-K04009734 | 0.16288873553276062 | 2.185487747192383 | general_sample |
| 148 | 147 | AZD-6482 | 0.16243045032024384 | 1.668942928314209 | general_sample |
| 149 | 148 | BRD-K30659453 | 0.1615477204322815 | 0.7147446274757385 | general_sample |
| 150 | 149 | BRD-K50120786 | 0.161424919962883 | 2.1996657848358154 | general_sample |
| 151 | 150 | BRD-K29635534 | 0.16122522950172424 | 0.5763481855392456 | general_sample |
| 152 | 151 | BRD-K58072864 | 0.16102036833763123 | 1.7533352375030518 | general_sample |
| 153 | 152 | pomalidomide | 0.16026929020881653 | 1.1876976490020752 | related_mechanism |
| 154 | 153 | BRD-K08482401 | 0.16006913781166077 | 1.2936341762542725 | general_sample |
| 155 | 154 | BRD-K38320477 | 0.1577380746603012 | 2.0174200534820557 | general_sample |
| 156 | 155 | BRD-K62768824 | 0.1574127972126007 | 0.2853902280330658 | general_sample |
| 157 | 156 | BRD-K15672523 | 0.15602652728557587 | 0.25686198472976685 | general_sample |
| 158 | 157 | BRD-K57064803 | 0.15426436066627502 | 2.142756223678589 | general_sample |
| 159 | 158 | demeclocycline | 0.15402083098888397 | 1.8052453994750977 | general_sample |
| 160 | 159 | BRD-K81312543 | 0.15399408340454102 | 0.9155179858207703 | general_sample |
| 161 | 160 | BRD-K65395273 | 0.15261712670326233 | 1.9891328811645508 | general_sample |
| 162 | 161 | BRD-K91269653 | 0.15187959372997284 | 1.9947938919067383 | general_sample |
| 163 | 162 | BRD-K98997045 | 0.15097758173942566 | 0.6952972412109375 | general_sample |
| 164 | 163 | BRD-K44036769 | 0.14995774626731873 | 0.2860259413719177 | general_sample |
| 165 | 164 | BRD-K69886508 | 0.14784830808639526 | 1.4674654006958008 | general_sample |
| 166 | 165 | BRD-K01528688 | 0.1477918177843094 | 1.2374709844589233 | general_sample |
| 167 | 166 | BRD-K45200389 | 0.14763033390045166 | 0.9359119534492493 | general_sample |
| 168 | 167 | diphenhydramine | 0.14630556106567383 | 1.6897326707839966 | negative_control |
| 169 | 168 | BRD-K98710661 | 0.1454104781150818 | 0.5531234741210938 | general_sample |
| 170 | 169 | BRD-K21635943 | 0.14415626227855682 | 1.7998664379119873 | general_sample |
| 171 | 170 | sildenafil | 0.14332857728004456 | 0.24974015355110168 | related_mechanism |
| 172 | 171 | BRD-K14356681 | 0.14244668185710907 | 0.1876475214958191 | general_sample |
| 173 | 172 | BRD-K46936109 | 0.1424178034067154 | 1.5194870233535767 | general_sample |
| 174 | 173 | TH-302 | 0.14157085120677948 | 0.3173200488090515 | general_sample |
| 175 | 174 | caffeine | 0.14126121997833252 | 2.3276991844177246 | negative_control |
| 176 | 175 | BRD-K53443165 | 0.14010101556777954 | 1.1625938415527344 | general_sample |
| 177 | 176 | BRD-K73388776 | 0.139877051115036 | -0.3698955178260803 | general_sample |
| 178 | 177 | BRD-K64520484 | 0.1375540792942047 | 0.7576441764831543 | general_sample |
| 179 | 178 | norethindrone | 0.13644839823246002 | 1.541637659072876 | negative_control |
| 180 | 179 | BRD-K13626871 | 0.13602501153945923 | 1.4089312553405762 | general_sample |
| 181 | 180 | BRD-K72972600 | 0.13439995050430298 | 1.1684551239013672 | general_sample |
| 182 | 181 | prednisolone | 0.13360020518302917 | 0.8050864338874817 | related_mechanism |
| 183 | 182 | BRD-K72232421 | 0.13345623016357422 | 2.274737596511841 | general_sample |
| 184 | 183 | BRD-A43885598 | 0.1329154670238495 | 2.1677091121673584 | general_sample |
| 185 | 184 | loperamide | 0.13224346935749054 | 1.2183666229248047 | negative_control |
| 186 | 185 | BRD-K09487323 | 0.13214272260665894 | 2.15812611579895 | general_sample |
| 187 | 186 | BRD-K13307254 | 0.13211864233016968 | 1.0333926677703857 | general_sample |
| 188 | 187 | BRD-K93541117 | 0.13047276437282562 | 2.168461322784424 | general_sample |
| 189 | 188 | BRD-K40230514 | 0.12915246188640594 | 0.6537739038467407 | general_sample |
| 190 | 189 | BRD-K07400331 | 0.12912264466285706 | 1.7710614204406738 | general_sample |
| 191 | 190 | BRD-A78236793 | 0.12736168503761292 | 1.1413218975067139 | general_sample |
| 192 | 191 | BRD-K95241801 | 0.12640994787216187 | 0.00014099478721618652 | general_sample |
| 193 | 192 | BRD-K58023987 | 0.1262451410293579 | 0.5590131878852844 | general_sample |
| 194 | 193 | BRD-K87669574 | 0.12599524855613708 | 1.7269186973571777 | general_sample |
| 195 | 194 | BRD-K74553461 | 0.12537837028503418 | 2.184779644012451 | general_sample |
| 196 | 195 | pipamperone | 0.12477646768093109 | 0.1865198016166687 | general_sample |
| 197 | 196 | JNJ-7706621 | 0.12447348982095718 | 0.35190898180007935 | general_sample |
| 198 | 197 | BRD-K52183630 | 0.12413982301950455 | 2.428985118865967 | general_sample |
| 199 | 198 | BRD-K57490754 | 0.12371955066919327 | 0.41090428829193115 | general_sample |
| 200 | 199 | BRD-K72692763 | 0.12352791428565979 | 0.3076161742210388 | general_sample |
| 201 | 200 | enilconazole | 0.12276123464107513 | 1.0041255950927734 | general_sample |
| 202 | 201 | BRD-K81524996 | 0.12215909361839294 | 0.6418701410293579 | general_sample |
| 203 | 202 | BRD-K73155123 | 0.1192801296710968 | 0.6843189001083374 | general_sample |
| 204 | 203 | BRD-K33528640 | 0.11878877878189087 | 0.5734832286834717 | general_sample |
| 205 | 204 | BRD-K38181288 | 0.11808028817176819 | 1.7954599857330322 | general_sample |
| 206 | 205 | QX-314 | 0.11777613312005997 | 2.060868501663208 | general_sample |
| 207 | 206 | doxycycline | 0.11709427833557129 | 1.192191243171692 | negative_control |
| 208 | 207 | BRD-K68504618 | 0.11684578657150269 | 2.608350992202759 | general_sample |
| 209 | 208 | levonorgestrel | 0.11591199040412903 | 1.626094937324524 | negative_control |
| 210 | 209 | itraconazole | 0.11584744602441788 | -0.09887504577636719 | negative_control |
| 211 | 210 | BRD-K14483137 | 0.11480832099914551 | 1.6506483554840088 | general_sample |
| 212 | 211 | BRD-K75990826 | 0.11396902799606323 | 0.9468180537223816 | general_sample |
| 213 | 212 | VTP-27999 | 0.11371782422065735 | 0.8909273147583008 | general_sample |
| 214 | 213 | BRD-K03235359 | 0.11317900568246841 | 2.4507906436920166 | general_sample |
| 215 | 214 | diazepam | 0.11256343871355057 | 1.7679884433746338 | general_sample |
| 216 | 215 | simvastatin | 0.11168932914733887 | 1.3542425632476807 | related_mechanism |
| 217 | 216 | BRD-K38373457 | 0.11087027192115784 | 0.11042767763137817 | general_sample |
| 218 | 217 | SB-258585 | 0.1105894148349762 | 0.9937275648117065 | general_sample |
| 219 | 218 | azithromycin | 0.11050024628639221 | 0.09130436182022095 | negative_control |
| 220 | 219 | BRD-K97955841 | 0.11018981784582138 | 0.5305709838867188 | general_sample |
| 221 | 220 | BRD-K97717522 | 0.10845574736595154 | 0.4835914969444275 | general_sample |
| 222 | 221 | thalidomide | 0.10836213827133179 | 2.0089573860168457 | related_mechanism |
| 223 | 222 | reserpic-acid | 0.10757994651794434 | 1.4694583415985107 | general_sample |
| 224 | 223 | BRD-K51644197 | 0.10701952129602432 | 0.9039517641067505 | general_sample |
| 225 | 224 | anastrozole | 0.10358912497758865 | 0.9844931960105896 | general_sample |
| 226 | 225 | BRD-K23961390 | 0.10208642482757568 | -0.3048904538154602 | general_sample |
| 227 | 226 | BRD-K82469533 | 0.10029269754886627 | 1.1784133911132812 | general_sample |
| 228 | 227 | BRD-K68325500 | 0.0993058979511261 | 1.217383861541748 | general_sample |
| 229 | 228 | verapamil | 0.09837277233600616 | 1.61649489402771 | general_sample |
| 230 | 229 | BRD-K00504156 | 0.09703031927347183 | 2.15120267868042 | general_sample |
| 231 | 230 | BRD-A57107094 | 0.09696315228939056 | 2.0873100757598877 | general_sample |
| 232 | 231 | BRD-K92333822 | 0.09657244384288788 | 0.3130739629268646 | general_sample |
| 233 | 232 | BRD-K89675250 | 0.09552998840808868 | 1.096104621887207 | general_sample |
| 234 | 233 | BRD-K20151898 | 0.09535171091556549 | 1.663360834121704 | general_sample |
| 235 | 234 | BRD-K34811324 | 0.09506288915872574 | 1.636451005935669 | general_sample |
| 236 | 235 | hydrocortisone | 0.09483426809310913 | 1.3085203170776367 | related_mechanism |
| 237 | 236 | BRD-K04232710 | 0.09364677965641022 | 0.9871090650558472 | general_sample |
| 238 | 237 | BRD-K16539011 | 0.09267415851354599 | 2.0138421058654785 | general_sample |
| 239 | 238 | lenalidomide | 0.09157396852970123 | 1.7614586353302002 | related_mechanism |
| 240 | 239 | dapivirine | 0.08917832374572754 | 1.1204332113265991 | general_sample |
| 241 | 240 | BRD-K82935485 | 0.0889597237110138 | 1.5348076820373535 | general_sample |
| 242 | 241 | fluconazole | 0.08861995488405228 | 0.7705867886543274 | negative_control |
| 243 | 242 | miconazole | 0.08847332000732422 | 0.3530352711677551 | negative_control |
| 244 | 243 | BRD-K04643052 | 0.08728811889886856 | 1.8453972339630127 | general_sample |
| 245 | 244 | trimethoprim | 0.08714093267917633 | 1.5980050563812256 | negative_control |
| 246 | 245 | BRD-K59887251 | 0.08359691500663757 | -0.2983150780200958 | general_sample |
| 247 | 246 | BRD-K97641878 | 0.08290493488311768 | 1.6386921405792236 | general_sample |
| 248 | 247 | BRD-K36516410 | 0.08052213490009308 | 1.1813796758651733 | general_sample |
| 249 | 248 | BRD-K63431240 | 0.08046489953994751 | 0.8348743915557861 | general_sample |
| 250 | 249 | BRD-K07850148 | 0.0801025852560997 | 1.1315404176712036 | general_sample |
| 251 | 250 | ketoconazole | 0.07924821227788925 | -0.2652745544910431 | negative_control |
| 252 | 251 | BRD-K60994920 | 0.07906623929738998 | 1.9567651748657227 | general_sample |
| 253 | 252 | medroxyprogesterone-acetate | 0.07816928625106812 | 1.2908352613449097 | negative_control |
| 254 | 253 | BRD-K42610174 | 0.07811297476291656 | 2.000000476837158 | general_sample |
| 255 | 254 | BRD-K91339294 | 0.07743799686431885 | 1.6037771701812744 | general_sample |
| 256 | 255 | BRD-K47885451 | 0.07666181027889252 | 1.7753000259399414 | general_sample |
| 257 | 256 | BRD-K31042955 | 0.07525031268596649 | -0.02010802924633026 | general_sample |
| 258 | 257 | BRD-K85763971 | 0.07524567097425461 | 0.8542464971542358 | general_sample |
| 259 | 258 | BRD-K73360774 | 0.07404312491416931 | 0.08928011357784271 | general_sample |
| 260 | 259 | laropiprant | 0.07321711629629135 | 1.2876667976379395 | general_sample |
| 261 | 260 | BRD-K34462187 | 0.07217635214328766 | 2.635417938232422 | general_sample |
| 262 | 261 | BRD-K00930335 | 0.07178701460361481 | 1.4565761089324951 | general_sample |
| 263 | 262 | BRD-K98113345 | 0.07017907500267029 | 0.6807817220687866 | general_sample |
| 264 | 263 | BRD-K39685946 | 0.06969957798719406 | 0.20744098722934723 | general_sample |
| 265 | 264 | ketocholesterol | 0.06865204125642776 | 1.517796516418457 | general_sample |
| 266 | 265 | BRD-K54687541 | 0.06733538955450058 | 1.6019880771636963 | general_sample |
| 267 | 266 | BRD-K89554882 | 0.06596627831459045 | 0.9116415977478027 | general_sample |
| 268 | 267 | adrenosterone | 0.06559927761554718 | 1.6499176025390625 | general_sample |
| 269 | 268 | oseltamivir-carboxylate | 0.06034604460000992 | 1.8670696020126343 | general_sample |
| 270 | 269 | BRD-K33514849 | 0.06033096835017204 | 0.9989179968833923 | general_sample |
| 271 | 270 | BRD-K62265198 | 0.0597817488014698 | 2.0923120975494385 | general_sample |
| 272 | 271 | BRD-K01520595 | 0.059522368013858795 | 1.1388102769851685 | general_sample |
| 273 | 272 | BRD-K75965029 | 0.05909409373998642 | 0.8850012421607971 | general_sample |
| 274 | 273 | BRD-K60379529 | 0.056600529700517654 | 1.3942689895629883 | general_sample |
| 275 | 274 | BRD-K77323800 | 0.05628868564963341 | 0.76136714220047 | general_sample |
| 276 | 275 | BRD-K93200353 | 0.05566142499446869 | 1.367753028869629 | general_sample |
| 277 | 276 | BRD-K39337865 | 0.0547766387462616 | 1.8628408908843994 | general_sample |
| 278 | 277 | BRD-K34412442 | 0.05267806351184845 | 1.960115909576416 | general_sample |
| 279 | 278 | BRD-K41866979 | 0.05012091249227524 | 0.5144319534301758 | general_sample |
| 280 | 279 | ticagrelor | 0.049006469547748566 | 0.0014074146747589111 | related_mechanism |
| 281 | 280 | BRD-K40829514 | 0.04817928373813629 | 0.4225776195526123 | general_sample |
| 282 | 281 | BRD-K02257023 | 0.046159256249666214 | 1.8649888038635254 | general_sample |
| 283 | 282 | BRD-K47105324 | 0.042336881160736084 | 0.6837743520736694 | general_sample |
| 284 | 283 | BRD-K79992300 | 0.04170645773410797 | 1.2891095876693726 | general_sample |
| 285 | 284 | BRD-K43905345 | 0.040275897830724716 | 2.065195322036743 | general_sample |
| 286 | 285 | BRD-K42269438 | 0.03933650255203247 | 1.3552615642547607 | general_sample |
| 287 | 286 | BRD-K56349799 | 0.03727919980883598 | 1.6540254354476929 | general_sample |
| 288 | 287 | dexamethasone-acetate | 0.03663018345832825 | 1.0805904865264893 | general_sample |
| 289 | 288 | BRD-K27675859 | 0.03387710824608803 | 1.9398986101150513 | general_sample |
| 290 | 289 | SB-525334 | 0.032205577939748764 | 1.5904217958450317 | general_sample |
| 291 | 290 | rucaparib | 0.03211560472846031 | 0.8603106141090393 | general_sample |
| 292 | 291 | BRD-K45787391 | 0.031139448285102844 | 0.741227388381958 | general_sample |
| 293 | 292 | pregnenolone | 0.030906977131962776 | 1.5815171003341675 | general_sample |
| 294 | 293 | BRD-K19645992 | 0.03016829863190651 | 1.7404652833938599 | general_sample |
| 295 | 294 | BRD-K50309272 | 0.028783636167645454 | 1.5358946323394775 | general_sample |
| 296 | 295 | dexamethasone | 0.027089979499578476 | 0.6470061540603638 | related_mechanism |
| 297 | 296 | torin-1 | 0.02660956233739853 | -0.252296507358551 | general_sample |
| 298 | 297 | BRD-K08246588 | 0.02257409133017063 | 2.5512869358062744 | general_sample |
| 299 | 298 | BRD-K87400432 | 0.02154897153377533 | 1.3216978311538696 | general_sample |
| 300 | 299 | AV-608 | 0.020470259711146355 | 1.0707037448883057 | general_sample |