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-1 indices solved and DTI added

main
rezav 2 years ago
parent
commit
d45041837c

+ 39
- 0
drug/data/DTI/DTI.csv View File

@@ -0,0 +1,39 @@
drug_name,ARAF,GADD45A,RRM1,TUBB,RET,MAPK11,ABL1,KDR,TUBB1,TOP1,IFNG,EDNRB,CAPN10,SI,MTOR,MAPK14,ALG10,TP53,ATP7A,FGF3,SLCO2B1,TUBB2A,ATM,DKK1,KIT,EPHA2,NEK2,BAX,NOS3,ERCC1,DCTD,PDGFRB,TUBA3E,ATRX,DDR2,CYP2D6,PYGL,CCL17,EGFR,AMHR2,BIRC5,CIP2A,SERPINA5,LYN,MKNK2,NAT2,PSMC2,RAF1,UGT1A9,MAPK3,KRAS,PSORS1C1,GNL3,PTEN,CHEK1,CDK2,RNF8,AXL,PIK3CG,HDAC3,PDGFRA,BRCA1,CDK9,PIK3R2,ERBB2,SLC29A1,ADORA2A-AS1,GMNN,TUBA3D,ERCC2,TOP2A,FOXC2,CASP3,ABCB1,NR5A1,OPRM1,HCP5,TUBB3,FYN,CASP7,FLT3,ERBB4,FLT1,ATIC,DHFR,AFP,ACTC1,TDO2,AGTR1,BRAF,PIK3R6,MAP4K2,CGA,ERBB3,LRRK2,CSF1R,PGR,TYMS,CCNK,HDAC7,SOX10,KLC1,CYP19A1,SOD2,TUBA1B,ABCC2,DOK5,TUBA1C,DYRK3,RUNX1,AKT3,ALCAM,DDIT3,MAPK8,HCK,PSMD11,CLK4,FLT4,PSMB1,APEX1,TBK1,C11ORF65,PDGFB,ABCG2,PSMD4P1,HDAC1,MSH6,GSTM1,TOP1MT,FOXO1,HIF1A,PSMB3,AKT1,ATP7B,YES1,SPATA5,PRKAB1,PIK3R1,ARID1A,CCND1,PSMA7,BRCA2,MYCN,IKBKE,TUBA1A,HDAC8,PZP,GSTP1,CYP3A4,NR1I3,CYP2C19,STAT5B,PDGFC,SLC22A1,GSTT1,PSMD3,HDAC2,PSMD2,PARP1,ATAT1,SHMT1,NT5C1A,CYP1A2,MAP4K5,RRM2,NTRK1,PSMA8,POLH,SRC,PARP3,FHL2,XRCC1,PSMC3IP,PSMB10,MAP2K2,PKN2,PIK3CB,HSP90AB1,FAS,NRG1,FKBP5,NFKB2,RB1,ALK,CDK1,FANCC,VDR,TNF,IGFBP1,NRAS,PIK3C2G,CYP2B6,ALDH3A1,TUBB8,AURKA,CES2,ABCB11,MET,HDAC11,PTPRM,CCNE1,IL13,KLC3,CYP1B1,PSMD14,TUBB4B,BDNF,CBR1,EIF4E,TGFBR3,NCOA1,VWF,BCL2,MINK1,HRAS,PSMD8,HSPB2,PSMA5,GLP1R,PGP,CBL,PSMC1,NT5C2,MAP2K1,TUBA4A,PIK3CA,WEE1,GGT1,GNAS,TMEM167A,ABCC4,ITGAL,MAPK1,PSMD13,CHN2,EEF2K,JAK2,TPM3,H2AX,MAPT,CYP3A5,TUBA3C,PSMC1P1,CTNNB1,PACSIN2,MMP2,TYMP,VEGFA,TGM2,PNPLA3,TUBB6,SFTPA1,CRISPLD2,IDH1,HDAC10,SMAD4,KLRD1,HLA-DRB1,PLG,TNK2,EZH2,GGH,SLC28A1,ENOSF1,XYLT2,AKT2,ADH1C,UGT1A7,PSMD10P2,HSP90AA1,NPPC,PSMD9,PSMB5,MEGF11,ABCC3,FGFR4,DDO,SERPINC1,CTH,IRS1,FGFR1,UGT1A8,PMAIP1,PSME3,MGMT,FGFR2,PSMD10P3,CDK4,IL11,HDAC9,TUBB2B,PRKAA2,NFE2,TOP2B,TP73,PPP2R5D,FOXP3,CDH1,ABCB4,MT1F,MAP3K1,ADRM1,UBR1,AMPD1,PSMC3,PIK3R3,PIK3CD,FRK,FGR,PSMA3,S100A12,PSMD12,PSMD6,SYK,G6PD,PPCDC,PSMC6,PSME2P2,CDKN1B,NTRK2,HBB,GNA13,HDAC4,DROSHA,RARA,SLCO1B1,CDK19,TUBB4A,NOTCH1,PTH1R,PSMB2,CSNK1A1,S100A8,ABCC1,UGT1A1,PAK4,EHMT2,PSMA1,PRKAG2,UGT1A6,PSMD7,C6ORF15,CYP2C9,PSMD4,TNFRSF1A,IRS2,SRMS,CXCL8,SELE,UGT1A4,SH2D5,MTHFR,HSD17B10,GPX5,UGT1A3,DPYD,BLK,FOLH1,MUTYH,PSMA2,PTK2,PIK3C2B,SLC22A9,SCN10A,TJP1,AURKB,NT5E,HIPK4,SLC19A1,NOS1,CDK5,NFE2L2,FASN,GATA2,PSMC4,UBE2T,FBXW7,CD28,PSMB8,SLC28A2,MUC2,PON1,CDH17,PRSS1,BARD1,F12,PLAT,REV3L,KAT2A,KCNA1,ATAD5,MYOD1,DTYMK,PSME1,MAPK6,UMPS,DYNC2H1,KLK3,SLC29A4,APOB,PRKD2,LIF,CYP2C8,BGLAP,S100A10,ABCC5,POLK,ITPA,CDC37,STK11,ABL2,RARG,PSMD10,TG,ACACB,BMP7,NR3C1,PARP2,MAP4K4,PDGFD,PIK3R4,ITGB2,MPL,SLC22A2,HDAC6,TAF1,PSMD5,IRAK1,NCF4,PIN1,SDHB,SIK2,CDC5L,PERP,IGF2,GALNT14,FGFR3,MCL1,PSMD1,JUNB,SLC22A16,SLC47A1,PIK3R5,PSMA6,ACSS2,NR3C2,CAPN1,NR1I2,SLC29A2,PRKAG1,TPT1,CSF2,AR,CAMK2B,LCK,SLC47A2,LTK,PRKD3,CDSN,SERPINE1,GSR,POLR2A,CDKN1A,NALCN,ACVR1,FCGR3A,SOAT1,MYB,CSMD1,MAP3K20,TLE3,EWSR1,HDAC5,SLFN11,HYAL2,THRSP,BAP1,SMARCB1,PLK4,CDKN2A,BCHE,TNFAIP3,HLA-DQA1,FMO5,ACE,SLC16A7,AKR1C3,PSMA4,RBX1,CEL,ADORA2A,BCL2L2,UGT1A10,ZEB1,PPARD,SMAD3,ESR2,FPGS,HGF,PSME2,SLIT1,PSMC5,MUC16,SP3,PRRC2A,PPP1R13L,PIK3C3,PRKAA1,RRM2B,LINC00251,PSMB6,LIG3,HSPA8,SULT2A1,GDF15,PSMB7,SLCO1B3,PRKAG3,SLK,APC,SLC19A3,BCR,LIMK1,MYD88,ATR,PPP1R18,HLA-C,MAPK9,STAG2,KMT2A,NT5C,PLA2G1B,PSMB4,PSMB9,PSME4,HSPA5,MAPK7,HMMR,VIM,KIR2DS4,SLC22A11,DPYS,CDC25C,CYP2A6,PPARA,SLCO1A2,LOH19CR1,ANXA1,WNT5B,MYC,CBR3,TYMSOS,IGFBP3,FOLR1,IL2RA,PTPN6,RPSA,XIAP,PDGFA,KRT19,ETS2,EDN1,CYP2E1,ATP5F1E,TAT,GLS,MTR,ALDH1A1,PRKCQ,NCOA3,HIPK2,FNTB,TLR4,FOS,HSPA4,PTK6,XRCC3,AURKC,CPA6,RPS6KB1,PPARG,XRCC4,IL5,RAC2,MSH5,CHD4,IDH2,PALB2,SIK3,LGR5,ABCC11,TUB,NTRK3,NTF3,IKZF1,HLA-E,CXCL10,SEM1,CDA,SLC29A3,POLR1G,CTSL,EIF4EBP1,TPMT,BTF3P11,NOS2,FCGR3B,TGFB1,GATA3,SLC28A3,E2F1,NQO1,AKR7A2,PARD3B,FGD4,PTGS2,GCLC,HTR7,DOCK8,SRPK1,NQO2,RELA,ABI1,CTLA4,HLA-G,CDK6,PRKAB2,VCAM1,AKR1A1,SLC22A3,MAP3K10,HNF1B,GSTA1,VHL,MPHOSPH8,PRL,SLC15A2,ACTB,MUCL3,MTRR,DPEP1,SLC2A2,NBEA,TEAD1,FABP1,PSMB11,CTSB,PTPN12,TNFSF13B,PTHLH,INSR,KCNJ11,CDK8,PRPF31,SMARCA4,USP1,JAK3,RAD52,NR0B1,KLK4,CYBA,PRSS2,CDK7,TRIM5,ADA,CDC42BPA,TP53AIP1,PBRM1,NF2,IRAK4,TBXA2R,PDCD4,PPM1D,PLA2G6,ACTR2,NPM1,SDS,NFKB1,ERRFI1,F9,PTPRC,TSC22D3,EPHX1,HMOX1,STMN1,TYRO3,PSMF1,ARID5B,SLC31A1,TENT4A,TEC,SLC46A1,TARDBP,MAPK10,MIR27A,PAPOLA,PIPSL,PSMD10P1,SLAMF1,PLAU,POLB,CD86,CARTPT,RPS19,DAPK1,F2,MAPK13,SETD4,EPHA5,CXCL12,PAX8,SIK1,IL6R,CHAT,LRP1B,FES,TRH,MGAT4A,DSCAM,KDM5C,CBX1,TAOK1,DCK,CBLB,CHKA,SPECC1L,ALOX5,DLG5,IL2,SP1,ICAM3,CRTC1,PRB2,EIF3A,SAG,ABCC10,NT5C3A,VEGFC,CFTR,UGT1A5,CMPK1,IL1RN,POLI,MAD1L1,CRKL,MAPK4,PTPRB,RGS5,PIK3C2A,TSHB,MT1A,CRTC2,SLC22A8,EXO1,ESR1,SLC2A4,MAPK12,CES1,CYP1A1,ABCG1,PRSS3,BTK,POR
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Vorinostat,0.0,0.0,0.0,0.05,0.0,0.0,0.0,0.0,0.05,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.01,0.0,0.0,0.0,0.07,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.07,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.08,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.04,0.0,0.0,0.0,0.0,0.0,0.59,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.07,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.07,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.41,0.0,0.0,0.0,0.0,0.07,0.0,0.0,0.07,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,0.0,0.0,0.0,0.0,0.58,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.07,0.44,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.61,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.19,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.07,0.0,0.0,0.0,0.0,0.54,0.0,0.0,0.0,0.0,0.0,0.0,0.06,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.07,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,0.13,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.07,0.0,0.0,0.0,0.47,0.0,0.0,0.0,0.0,0.0,0.35,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.53,0.07,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.42,0.0,0.0,0.0,0.0,0.13,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,0.0,0.0,0.0,0.35,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.66,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.4,0.0,0.0,0.0,0.46,0.4,0.0,0.0,0.0,0.0,0.0,0.0,0.04,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.55,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.07,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,0.0,0.0,0.0,2.77,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,0.0,0.14,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.02,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.12,0.0,0.0,0.0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0

+ 39
- 0
drug/data/DTI/DTI_reduced.csv View File

@@ -0,0 +1,39 @@
drug_name,C0,C1,C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,C13,C14,C15,C16,C17,C18,C19,C20,C21,C22,C23,C24,C25,C26,C27,C28,C29,C30,C31
Fluorouracil,-3.6924323990901664,-0.9304094631036319,13.677759812935005,32.65169694985657,4.19831873044766,8.552863618717394,-14.666024314979284,-4.780356016287817,0.9130198529108869,-4.1842419081878885,4.005123759305499,1.50220991288091,0.06420210194079767,-3.680448914695241,1.78741368282541,-2.764156374862096,-0.2147948801011004,0.3277558081937624,-0.16002376677966726,-0.021702250741587905,-0.08956783955908705,0.10581301713919421,0.0003713348847597195,0.07656813103546999,-0.02386704921573179,-0.23776558373228535,-0.13069406095854616,0.11073150371016519,0.001979892351912782,-0.09511513427090043,0.03181640179361571,0.00098250980534818
Veliparib,-0.8712651748743894,-1.4106838661251269,-1.2976063741490873,-0.8641786376582671,-1.3310298367948912,-1.7458926270884945,-0.041349811888608146,-2.561880952550721,-0.5355377525861431,-1.065458241398585,-1.8311755661593816,-0.45554328728215454,-0.8930530419411652,0.4835121025996282,-0.670824854934109,-0.5088369623259719,-3.2829777397756845,-1.0544538145557014,-2.5655171007839703,-0.8342647341602524,1.8362692424651978,-3.2917429255312807,-3.0444348432347077,-3.486591275001944,-6.907256067578551,-5.229544019033397,-1.9689226066403995,-5.489203158627516,-5.038254977237688,-3.12665046550559,1.3998448404074626,-4.6189528453599
Adavosertib,-1.092403626179225,-2.252353997400077,-2.1420876626386987,-1.7779642281004766,-3.1626178226271584,0.17029508475995803,-0.4254831252205651,-2.5604871511279126,-4.080344674320161,-1.7781447981376015,-2.8688881347096054,-0.40139342414109325,-3.171176513523663,1.4555035033562467,6.029537057728927,0.3504826206922551,-2.6779230584140157,22.041244209020807,7.371238502988224,-0.3605466254377518,-2.0888406059850926,1.0350036419781472,0.3572464006548708,-0.5516114082764249,-0.1902743444040406,0.2540650836980491,-0.6080028493131576,-0.19756961999456804,-0.17328508973807003,-0.538460422034918,0.16681867161808658,0.0028522946789139914
Dactolisib,-0.9827158959223246,-2.6094186470004868,-2.3031620638547174,-1.6204795321968437,-3.278107060659444,-0.0832694630177949,0.11585104767133309,-4.135662091486515,-3.4190980793760923,-3.8566123390704794,-5.598055989885895,0.07767761928139863,-8.752921693909459,2.6410503393311844,20.28540529661584,2.1083169930618997,13.215378633944512,-5.911374162980801,-1.3344109414249317,0.15848265082941296,-1.7837816032487008,0.36889789701719644,0.5951452482375116,0.6904845040753991,-1.0805170122512322,0.020258834640048868,0.6948665963963886,0.30865438852192506,-0.1824164285855484,-0.23262562962698966,0.22738280929495425,0.08486864159498483
BORTEZOMIB,52.859874705848654,1.8769054747528042,1.5890279794417304,1.551158289565787,1.256033312956818,1.1984745860822716,0.12456286522039749,1.172593200593382,0.037315554491914205,0.47894282630770296,0.6958161846110442,-0.17492077934934203,0.11211642468323417,0.017561463364551458,0.07948137233699808,0.07185864499753931,0.4781592823749087,0.09326977420053693,0.2529876991991671,-0.007439447135642507,0.001456540814269057,0.17050251041332104,0.04588336057922573,0.005465876441885903,-0.0035641862799220946,-0.021647367387225707,-0.06434817225920719,0.03660771564475629,-0.05463637160074026,-0.13628928392879405,0.043947185686570585,0.0008022243786858023
CARBOPLATIN,-2.21340059883052,-4.522819430959376,-2.407557206365467,-3.7579856944691716,17.51560614965028,1.160875097040784,-3.5928419066652713,5.036492034060346,0.8095182301878672,1.921708129521226,2.0637869489309084,-2.974808412273586,2.825189707091645,18.06741834767687,-0.5153946816386108,-15.740711740042013,3.2312114029019403,0.692723941512138,-1.5341442468348345,-2.0049058391283707,-1.0868523014651654,1.720305449879298,0.2515775955915627,-0.021408299592412763,-0.06808468058322326,0.20202487230821445,-0.0862147188828788,-0.11267070706458447,0.2556117287341517,-0.39021440606616203,0.11337378566262805,-0.0021690087636337977
CYCLOPHOSPHAMIDE,-3.194760202196057,2.8608277174882053,8.237872055351083,17.225899121555127,-0.210689957904382,-0.936307715258748,17.80715279119029,8.066284620125819,-4.896965496087512,17.185070961771046,-12.701587936136432,-2.642158536068074,-0.19591044987020947,2.5489830220663827,-1.3776747751846687,1.2609902533249948,1.1597906839318353,-0.12427787250904929,0.534637059883549,0.011146226024048769,-0.333433452795674,0.11812845898784835,0.1790187904889413,-0.17748470943744277,-0.04882077984695886,0.19292311377160604,-0.03510237255304403,0.1802969310401587,-0.14405763631906027,-0.19520496849462599,0.06200064113756236,-0.007131448047805591
DASATINIB,-1.9809104552882213,-5.00179226328002,-4.83540101613709,-5.397503779741326,-13.315123801851326,23.953744824880584,-2.984921806785652,11.448361659123224,-16.8578140714852,-0.8567127745659229,3.1299577457764776,-1.463846065105232,5.727085473865527,-1.0657777110422229,-2.748698954696092,0.04513974506027466,1.947314193332252,-1.0072911697458327,-2.0201269870523397,0.08380053680516371,-2.0779780028488024,-1.0962969666504248,-0.02224812032538414,-0.0003530630844473401,-0.06373089795560438,0.11126125770447014,0.08907050464536079,0.0684814564290194,-0.07703690185176756,-0.125731358547934,0.04294280190264209,-0.047279366249243365
DEXAMETHASONE,-3.0970716795435234,42.51316603613572,-18.319519052986227,3.2249023623790043,2.875150901504549,2.8123032370285044,-1.931529741418867,0.6859395444721992,0.3830574584861274,-0.20641560580139928,1.0353224139546455,0.31004300866956036,0.17420195768904342,-0.03453789289558538,0.3008887235117567,0.15718620904954997,0.707212270291094,0.14399280396334452,0.27209843514160215,6.714046935607722e-05,-0.0650700697820278,0.21264225904503026,0.12064370573482316,0.058551333442817176,-0.09309315732311783,-0.06162499715498626,0.0023580016056472092,0.014287280136517484,-0.0383274995853543,-0.1536211330224358,0.04400371936373625,-0.0008566888145909816
DINACICLIB,-0.8299814770636791,-1.3378192458500235,-1.3005149802544018,-0.9152998901799045,-1.2605168412012742,-1.6429898765786413,0.03324680184722731,-2.629912756164551,-0.433405938004063,-0.9033291215119363,-1.6311329224437128,-0.5479882943751829,-1.1139688871648534,0.12322913809794855,-0.8388931613069144,-0.7686657281700131,-2.389423215456138,0.17018375902381666,-2.212638947526021,-0.2167503872352005,0.7193796505425804,-2.346162440907766,-2.1182745810471406,-1.6535920990218735,9.079666145960713,-6.3229651365124395,11.085488271555814,2.8814865840120807,-1.5678535014569428,-3.1718785340507814,0.8852845968588533,0.08776062066885308
DOXORUBICIN,-2.533877517014626,0.5436224594204263,3.8442589627680386,6.335866026860411,-1.2112743435574351,-3.4883729222992623,22.076538666118022,6.2062139136839,0.9419982955447151,-14.447836727861697,17.753859603900473,-2.6832986832464982,-1.4948440809302066,-0.869873260800754,1.1106946775487347,-1.9243020422917372,1.0947018219944054,0.37379285314061234,0.6506714575781819,-0.3631725383486394,0.11838631391676978,0.5513501062553738,-0.16654536879037643,-0.18994859779731987,0.07373373312224556,-0.4386782979492799,-0.13334499392744986,-0.14742893674772312,0.012483406068445573,-0.05829959906954068,0.023526423433164384,0.011707559409785696
ERLOTINIB,-1.3927051016121852,-2.355877566751085,-1.8991875226988981,-1.7857489244353295,-3.4570859207950333,3.4609729875926236,-0.8417106778957428,0.592569746436523,-1.3822940442303964,-0.6750072949244782,-1.7807149733358656,0.5556858536759283,-1.8030487827178465,1.156865980537782,1.4552114198801616,-1.2847057080784052,-3.808915895705632,-3.9737465841297293,8.542493471737897,0.17256389218189455,15.946607611062577,9.312956535346098,0.4698992699701241,0.8544383224705401,0.3016416922226514,-0.4197968406805986,-0.44448552257454343,0.6281131121040636,-0.35066119494309406,-0.3826741985130824,0.16770952705756312,0.16910331634060363
ETOPOSIDE,-0.985289959692901,-0.9693788028913505,0.5505949952176656,-0.5917008774251404,-0.6915609480143612,-4.181326635307685,3.7441684515979348,0.7556322684908588,2.315359518922943,-5.39825477251446,-6.43580648095034,21.41658488103002,18.35344940430186,-2.097909502254089,1.7947295056079764,-1.9853771465126624,3.750283998564412,0.1514281625238792,1.53000905414709,-0.2524936070450769,-0.9330952639604069,1.1791002635851076,-1.1422619471969917,-0.7671785303308529,0.026731420992268183,0.028610987555037576,-0.009304182999205107,0.04125372219188172,0.06830712099482615,-0.22177552632786685,0.07027228603002446,0.002604753242973353
GELDANAMYCIN,-0.8656033957736292,-1.3244562927054757,-1.1807639611867051,-0.9451093735842127,-1.552216917063013,-1.7570456991826224,0.510296514577787,-2.752585416048986,0.1442254947440983,-1.420463373909073,-1.6416556027821219,-0.8360210463257957,-1.005464678125166,0.03017352457143842,-1.3209412432719363,-1.0542257153650165,-5.049417966917883,-0.6711336015388971,-6.336601238310048,15.839153831367733,-5.414957245222761,9.777401716045592,0.31636869513215277,-0.07337978513691794,-0.7839887194929562,0.9770997627363615,-0.5227621213746796,0.821102330301793,-0.5571437951464268,-1.4525694403131846,0.3716394073076495,-0.009294901046669642
GEMCITABINE,-2.3957152512164837,-6.642988353693207,-4.406514690479964,-6.217608431385695,32.1116156874545,12.076546257952574,5.675900695242859,-3.101042713981372,-1.5705242822838128,0.567897511528991,-0.6570952264808193,0.6590297056180785,-0.8304689629581554,-10.208210493986607,0.13024028966179943,7.446794836476998,0.07655590596060532,0.15298657897955975,0.7081796776532496,0.6189009824871379,0.3085455551281914,-0.1770689790476139,0.05579314034389728,-0.0020158940463289193,-0.11141241702451397,0.014563647801554358,-0.0139407504745069,0.23356181343521645,-0.4188740826309451,-0.0246254838798797,0.03686009460642664,0.0009730188544432207
L778123 DB07227,-0.695842143679958,-1.0635471644416186,-1.01545377873161,-0.6930510107728242,-1.047082070393199,-1.2985917057524123,0.023674150019394807,-1.838862618068851,-0.2495763656196023,-0.6708177908170108,-1.2340503355621657,-0.36209696974438665,-0.475227515487842,0.05950965435906765,-0.661566671267621,-0.381035828758597,-1.8336211151312394,-0.2088754874634637,-1.392125477962552,-0.10592343530914794,0.1902966723068832,-0.7036789373812954,-0.060404366334901066,0.03903153032748647,0.3077810332760489,-0.4445836927222725,0.33325491030204213,-0.6734355857275548,0.6073894379466255,2.586832566490083,-1.4623144589375512,0.0429565984179748
LAPATINIB,-1.0104540762701542,-1.478186525184222,-1.1698083250996238,-1.5500918956068428,-1.137230960731587,-0.8850822132157827,-0.6861324900893857,-2.054477050449107,0.16685526327295205,-1.5508377505203046,-1.9106625715032648,-3.499444510976207,0.28110314742912984,-0.241677197982873,0.37628965710039713,-2.503029217352358,-8.037474228569225,-9.653758418918239,16.771755858880546,-0.7631707856660921,-9.747151612775708,-1.6901593330433966,0.8253235499560644,-0.8175760542131913,-0.7141806665507124,0.7264391803050436,0.35548943744066536,0.42574540721429704,-0.03451252430074871,-0.777389330801357,0.27600448537907235,0.13038945626375448
METFORMIN,-1.2653577674898981,-2.204615421038073,-2.445854217278069,-1.8465351108399735,-3.132706445258017,-5.220434311811434,0.12499580351679658,-15.733960997435846,-7.369892994526075,18.416158612388507,18.2082453126012,4.897736570413973,2.942374828613563,0.007286172653967717,0.40503545689067305,0.5032134851060198,3.373027855741406,-0.48695646485713234,1.553878310914352,0.21200757957565783,-0.13999973959230347,0.6387992763018995,0.2464780233233428,0.28891799515237426,-0.4361179666261695,0.17779314182055997,0.18855260964939266,0.06773434847406985,-0.024126212643864428,-0.33361754670785293,0.12655094192567362,-0.03373210867363322
METHOTREXATE,-3.139798098174274,16.80943206865319,37.484802307653986,-17.770120667239063,1.0455020577374488,2.7677172627536706,-2.34906835573345,-0.1059921133326411,-0.24821459199569057,0.6368134862835211,0.7537334803734577,-0.3748441351519057,-0.576201998392912,-0.17600575768623622,0.5842075791720469,0.4775203459649297,0.400231237941153,0.20040564907843783,0.038488300302908666,-0.15652348605787134,-0.11978919348442019,0.42996244015932994,-1.0971524410537818,0.04377415806792346,-0.017288479493340534,0.06944803633824882,0.032318222516066045,-0.02725702162963237,0.0017533285764676813,-0.039435458301235175,0.017877080292326167,-0.004559552259244835
Mitomycin,-0.863685128542318,-1.3328110868706513,-1.1980457558002218,-0.6951987210224481,-1.25078353897151,-1.9159850975397117,0.78558740313703,-2.2516358124998415,-0.004867657436840859,-1.3558536717709304,-1.8905431988588481,-0.3828266213407162,0.5666525603943625,-0.22320405039537047,-0.6661560517324449,-0.7629849064876737,-3.344847551414467,-0.003821042305653483,-2.034571673441543,-1.1847081174159775,0.018827093594047186,-3.1563521092718876,-2.6740231655462106,17.19422845397836,0.41970642973657085,0.3482709256185557,-1.8483974267552317,0.3064432155975176,-1.069904342427378,-2.025456147456726,0.4554184001618434,0.005217158831843761
MK-2206,-0.9467903739889552,-1.2671964145019712,-1.6478269608579186,-1.0333756706163475,-1.428468831530908,-1.3981902349220845,-0.0090359610209331,-3.082911050221928,-0.6738390798433083,-0.7734069351557797,-1.3742406930363247,-0.5079879791754054,-1.6961831644813041,0.30895446478428656,0.33306023826751513,-0.47780063127307465,-1.2383615500701852,-1.4793831369090709,-2.031206413142081,-0.24658916149852786,1.0190607876560145,-3.669848994918496,-3.7394017171690908,-4.558326816203468,10.52529142752742,2.2337760721705324,-11.073449913863854,1.844273024157516,-0.17142922641895358,-1.9607710950994597,0.890297413472087,0.09260304134278856
MK-4541,-0.6958421436799578,-1.0635471644416192,-1.0154537787316096,-0.6930510107728246,-1.0470820703931993,-1.2985917057524128,0.02367415001939431,-1.8388626180688503,-0.24957636561959984,-0.6708177908170116,-1.2340503355621693,-0.36209696974438754,-0.47522751548784165,0.05950965435906493,-0.6615666712676213,-0.38103582875859815,-1.8336211151312383,-0.20887548746345705,-1.3921254779625516,-0.1059234353091418,0.19029667230687355,-0.7036789373813026,-0.06040436633490034,0.03903153032748712,0.30778103327605083,-0.44458369272227,0.33325491030203613,-0.6734355857275568,0.607389437946622,2.5868325664900826,-1.4623144589375487,0.04295659841797817
Niraparib,-0.8184974405245073,-1.3165625907749325,-1.2516133700458663,-0.8712898909294985,-1.2973205424900816,-1.6097949664328093,0.008668909994276806,-2.488871349638497,-0.5977199069895919,-0.8234646984826052,-1.5714199827184918,-0.44458704519820863,-0.7332821680331245,0.242720074298419,-0.8128929413488353,-0.5386887930237547,-2.879527696283784,-0.5646164374605785,-2.8465636636597704,-0.7410590869509853,1.2550473324330669,-2.92018877643405,-2.3660372017745908,-2.6058605276305427,-5.108711783244514,-3.5270718478102547,-1.2812221627726548,-2.852615846859902,-2.440589881999467,-0.9483726964033842,-0.9044370725071148,6.930927547280083
MK-5108,-0.7288751487552666,-1.12890408357842,-1.0786728424985301,-0.7399393582081302,-1.1360451734784676,-1.3920778481636944,0.014496179899267214,-2.0192651804137456,-0.27155219752762777,-0.7546616107841054,-1.3947773411033229,-0.4067970652848642,-0.56585971869858,0.0717628445929239,-0.7320704432193131,-0.45274898212792486,-2.2002336348307407,-0.3160792533401524,-1.6395579974300276,-0.13590054722893877,0.23496848631138292,-0.9521295835143513,-0.07866489502312278,0.05931123465434361,0.45881978183213434,-0.6994708948274546,0.5671321573790638,-1.2232476633121265,1.2652480535797421,8.288084663907634,6.60893536248398,-0.09003547997771266
Ridaforolimus,-0.7552730704461769,-1.2499611608821666,-1.1597816653834314,-0.7899566522173292,-1.1288680003979266,-1.2674935546056032,-0.049299554604589624,-2.144025987867065,-0.3594264503596491,-0.7871134061896226,-1.401917848696573,-0.45926791138268985,-0.8328670396747793,0.33635490808894375,0.022085833775326337,-0.3116312987585927,-1.6947450480853898,-0.6953759975645577,-1.0857076783564514,-0.11759139264063222,0.24373698273086,-0.9743814013074503,-0.3204037877555983,-0.35820383295319236,1.5548273566621085,-0.42041908484383833,0.08964237586420369,-0.49721386592954053,0.6251367801882131,3.5896360426076424,-5.994486281766861,-2.2906885182690764
MK-8776,-0.6958421436799578,-1.0635471644416192,-1.0154537787316096,-0.6930510107728246,-1.0470820703931993,-1.2985917057524128,0.02367415001939431,-1.83886261806885,-0.2495763656195982,-0.6708177908170112,-1.234050335562169,-0.3620969697443845,-0.4752275154878442,0.059509654359066605,-0.6615666712676197,-0.38103582875859715,-1.8336211151312367,-0.20887548746345422,-1.392125477962549,-0.105923435309143,0.19029667230687355,-0.7036789373813,-0.060404366334901004,0.03903153032748764,0.30778103327605183,-0.4445836927222705,0.33325491030203613,-0.6734355857275572,0.6073894379466206,2.5868325664900826,-1.4623144589375487,0.04295659841797853
MRK-003,-0.6958421436799578,-1.0635471644416192,-1.0154537787316096,-0.6930510107728246,-1.0470820703931993,-1.2985917057524128,0.02367415001939431,-1.83886261806885,-0.24957636561959842,-0.6708177908170112,-1.2340503355621688,-0.36209696974438627,-0.47522751548783615,0.05950965435906577,-0.66156667126762,-0.3810358287585974,-1.8336211151312338,-0.20887548746345633,-1.3921254779625483,-0.1059234353091433,0.19029667230687472,-0.7036789373813017,-0.06040436633490127,0.03903153032748504,0.3077810332760503,-0.444583692722269,0.3332549103020371,-0.6734355857275577,0.6073894379466227,2.5868325664900826,-1.4623144589375487,0.04295659841797757
OXALIPLATIN,-1.5840565870041448,-2.03338799772201,0.716254076807322,3.210831542689827,0.00019546271286451222,-0.7221995939326968,-2.783977250866679,-3.424651245480085,2.2927032272447425,-5.90532950597174,0.1750023727689244,-2.322623748308936,3.2360953790506777,16.149173936540276,-9.466491103659049,18.520427134116623,5.839976225832838,-0.17318856959601048,2.518517494222565,0.32420395765353927,-0.4274369882549184,0.6906575676104608,0.04735417351593226,0.1616845015576828,-0.17400899218325783,0.09789284218909973,-0.03990987501526865,0.41694167994608433,-0.3920534435537902,-0.2746957952917978,0.13086990291331776,0.04213668531125447
PACLITAXEL,-2.2244070332915906,-2.856708322178343,-0.8575454728369072,-0.381385353636426,4.872331069300192,-13.585985113745888,-11.209300033478021,22.509116169012863,-0.15815456304215564,4.913024910317392,6.685306440387872,2.747916390263639,-0.9621712138286203,-1.5513070882010658,5.17235546280499,5.2482797427178784,-0.986714427398555,0.1535747979695824,2.5193066622044515,6.309433541120069,2.1236036990371403,-5.369017683548896,-0.5647726617568176,0.2969793427541808,-0.024019215193032153,-0.1659001315709654,0.13233008381632744,0.49358820935526426,-0.7898897751805113,0.543933045662223,-0.08774155845426881,0.02799805468380327
PD0325901,-0.6958421436799578,-1.0635471644416192,-1.0154537787316096,-0.6930510107728246,-1.0470820703931993,-1.2985917057524128,0.02367415001939431,-1.83886261806885,-0.24957636561959842,-0.6708177908170112,-1.2340503355621688,-0.3620969697443858,-0.47522751548784126,0.05950965435906577,-0.6615666712676205,-0.38103582875859715,-1.8336211151312372,-0.208875487463456,-1.392125477962549,-0.1059234353091418,0.1902966723068734,-0.703678937381302,-0.06040436633490007,0.03903153032748764,0.30778103327605083,-0.44458369272227,0.33325491030203563,-0.673435585727557,0.6073894379466215,2.5868325664900826,-1.4623144589375487,0.04295659841797829
7-ethyl-10-hydroxycamptothecin,-1.1200796368197152,-0.4159679870998863,1.2913703165724415,-2.144644640186184,-1.5084478406329378,-2.2929733206039944,0.010748045900486558,-2.0028080286849406,0.2820025984796831,-1.9113288991484345,-2.138321978289981,0.7230929816732616,-0.5505655119016487,-1.9324814363320064,-3.9675820083948636,-2.2323275899249273,1.5430868900955839,0.22191622211591142,-1.3833446697291396,1.231456211381744,1.925000961754113,-4.758677897785665,17.20126573078572,0.2833819112695449,0.19386666238097747,-2.1312666147329096,-1.887193923090239,1.1673367432715924,-0.334517444894817,-1.6258009313401172,0.3815577715902898,-0.0027088996320305033
SORAFENIB,-1.777551803674425,-3.926656557747707,-2.783050826846008,-2.7573042352197756,-7.862891158613936,15.596263506445561,2.285579773997972,3.981867430521254,22.399400956760537,7.186075865148316,3.1928971375437962,10.403812075772903,-10.52464755275191,2.016470950172161,-1.4129284472615702,0.06835243528347539,-0.020026207388734035,0.70778404479189,0.11621312768142869,-0.21961557185149289,-1.625977989622476,-0.8471895446968312,-0.18927103435724366,0.07781642043413746,-0.2724360327142637,0.2548529112731819,0.11443180661163146,0.005547633004501439,-0.019327100091630786,-0.1869007601633965,0.05603497606145956,0.00027647601297612663
SUNITINIB,-1.6528125272027094,-2.608113235845159,-2.065507911759194,-2.087788176490264,-4.680042624772925,1.6383072158844554,-1.298931898329711,-0.1041861611901725,15.28860944880135,4.200100249155195,0.4120417536152155,-18.067157369393307,16.19683121284486,-6.349020373063345,5.825396188809139,0.5864213255819862,3.8472220860702664,1.636954029838666,-0.43856813783561255,-0.07908949288619854,0.9187412067442766,0.8786888749761577,0.04029114106530752,-0.4068858982199609,0.016440999805107336,-0.3846202163954366,-0.1875586262188416,-0.032337646665455806,0.07887950639722632,-0.27031007450286104,0.08745591760266876,-0.0028236037297725857
TEMOZOLOMIDE,-0.7642776972922205,-1.2015924209431526,-1.276174453970546,-0.8745770558709249,-1.2744835968207764,-2.124594245294107,0.20001283543315593,-2.1839204099741374,-0.4034640173441736,-1.3956518295788023,-1.3704504208638553,-0.6871091248826805,-0.7525145514685866,-0.2655624065785972,-1.1005923500468149,-0.6630431508377721,-3.003966166749014,0.22954370197194904,-3.2089832472480766,-1.7323081989838611,2.042569953998634,-3.4867734413412643,-2.780907206445119,-2.374765664900444,-8.020582597495071,1.9351515104175652,0.3349529645137295,11.736628981512936,4.4949534490436855,-1.1962479274716438,0.42780681866053966,-0.6740443365659706
TOPOTECAN,-0.7924208680848728,-0.9993809449672298,-0.7330194145157507,-0.27251722453524146,-1.2091143111633338,-1.7293024852246537,0.1954263539113471,-2.229632519878202,-0.10435851751493436,-1.8118268277949559,-1.240461385974841,-0.729274200319008,-0.29211533305031373,-0.35157456918586694,-0.829963590598369,-0.6290782607515565,-1.9870218401964628,-0.2348176823745563,-2.4335922630106093,-0.4398269790407647,2.9460716337201442,-3.579749016787995,0.7122761859256976,-1.8703154129355115,-0.06347288620045198,14.679397897494411,5.336151927368411,-4.164104092215058,-1.774289853815428,-1.824416122164098,0.4471428853904308,0.052688620782839625
VINBLASTINE,-1.3928231954478865,-2.0044562271770157,-1.4103615706995445,-0.7462772701899903,-0.38557299567426384,-7.6560283786185686,-4.729502459927793,6.83744222067427,-0.3939391788035868,1.1806468696933592,1.1939625289750242,0.6574710713755872,-2.3996584793605935,-4.419391431305037,-0.7074326911033196,3.553651127447259,-2.8292036958327142,-0.5829282191952951,-5.327628031977537,-11.92251316727682,-5.054800793915156,10.113687300361624,2.451687538260371,-0.4260308375967724,0.3346162058288088,1.2922815619687755,-0.6875178315027931,2.535066623405399,-5.2384628381534215,0.19979491974271082,0.1096700934524175,0.04280854783138956
VINORELBINE,-1.1591202963482035,-1.8981963025971642,-1.3112194771541434,-0.6479764442022351,0.08742530082981766,-4.547874974841429,-2.702981953022137,3.291455936384226,-0.7812073139587035,0.2932106196544812,-0.2563626902223603,0.2829277417711396,-2.0978723659854275,-2.338632978437312,-0.7313464080625082,2.6878634036282523,-1.802189741942349,-0.7515389978025068,-2.637624539172854,-4.064353554308281,-1.2297671245222406,3.306297157476094,0.30139188026037245,-0.25056738504548703,0.30199707867608194,-1.5399944999155675,0.189571273156873,-6.141226365949845,11.500484399915857,-3.841799251463632,0.5742593119103313,-0.11538358793667111
Vorinostat,-1.2562505037935072,-2.0055227253742576,-1.8338748175922297,-1.6525415028555273,-1.8245688496231283,-6.712183872690558,-3.529512547426521,0.9586093514794647,-0.1835632640341145,-1.7636089944039282,-3.439533060781645,-2.361804724123558,-6.858368431696915,-10.148953979686171,-14.48431537974011,-6.57900491053148,15.951717631811045,1.4315625267762024,4.8109638209930585,1.4329255976889246,-0.39125658640874394,1.223939309116101,-3.611594961560043,0.3053362544523909,-0.6208161694706533,0.20757235634668883,0.14374132714672647,-0.07182984983303592,-0.4501347330080069,0.05533721644963975,0.020932653958611897,-0.0018231740792607563

+ 39
- 0
drug/data/drug2FP_synergy.csv View File

@@ -0,0 +1,39 @@
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DB07232,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,1,0
DB11740,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,1,1,0,0,1,0,1,0,0,1,0,1,1,0,0,1,0,0,1,0,0,1,0,0,0,0,1,0,1,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,1,0,0,0,0,1,0,1,0,0,1,1,0,0,0,1,1,0,0,0,1,1,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,1
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+ 5
- 1
drug/models.py View File

@@ -19,17 +19,21 @@ from torch_geometric.nn import GCNConv

# base from this notebook: https://colab.research.google.com/drive/1LJir3T6M6Omc2Vn2GV2cDW_GV2YfI53_?usp=sharing#scrollTo=jNsToorfSgS0
class GCN(torch.nn.Module):
def __init__(self, num_features, hidden_channels): # num_features = dataset.num_features
def __init__(self, num_features, hidden_channels, gpu_id=None): # num_features = dataset.num_features
super(GCN, self).__init__()
torch.manual_seed(42)

# Initialize the layers
self.conv1 = GCNConv(num_features, hidden_channels)
self.conv2 = GCNConv(hidden_channels, num_features)
self.gpu_id = gpu_id

def forward(self, x, edge_index):
# First Message Passing Layer (Transformation)
x = x.to(torch.float32)
if self.gpu_id is not None:
x = x.cuda(self.gpu_id)
edge_index = edge_index.cuda(self.gpu_id)
x = self.conv1(x, edge_index)
x = x.relu()
x = F.dropout(x, p=0.5, training=self.training)

+ 4
- 3
predictor/cross_validation.py View File

@@ -32,8 +32,9 @@ def eval_model(model, optimizer, loss_func, train_data, test_data,
def step_batch(model, batch, loss_func, gpu_id=None, train=True):
drug1_id, drug2_id, cell_feat, y_true = batch
if gpu_id is not None:
# drug1_feats, drug2_feats, cell_feats, y_true = drug1_feats.cuda(gpu_id), drug2_feats.cuda(gpu_id), \
# cell_feats.cuda(gpu_id), y_true.cuda(gpu_id)
drug1_id = drug1_id.cuda(gpu_id)
drug2_id = drug2_id.cuda(gpu_id)
cell_feat = cell_feat.cuda(gpu_id)
pass
if train:
y_pred = model(drug1_id, drug2_id, cell_feat)
@@ -96,7 +97,7 @@ def train_model(model, optimizer, loss_func, train_loader, valid_loader, n_epoch
def create_model(data, hidden_size, gpu_id=None):
# TODO: use our own MLP model
# get 256
model = MLP(data.cell_feat_len() + 2 * 256, hidden_size)
model = MLP(data.cell_feat_len() + 2 * 256, hidden_size, gpu_id)
if gpu_id is not None:
model = model.cuda(gpu_id)
return model

+ 12
- 5
predictor/model/models.py View File

@@ -4,20 +4,21 @@ import torch.nn.functional as F
import os
import sys


PROJ_DIR = os.path.dirname(os.path.abspath(os.path.join(os.path.dirname( __file__ ), '..')))

sys.path.insert(0, PROJ_DIR)
from drug.models import GCN
from drug.datasets import DDInteractionDataset
from model.utils import get_FP_by_negative_index



class Connector(nn.Module):
def __init__(self):
def __init__(self, gpu_id=None):
super(Connector, self).__init__()

self.ddiDataset = DDInteractionDataset()
self.gcn = GCN(self.ddiDataset.num_features, self.ddiDataset.num_features // 2)
self.gcn = GCN(self.ddiDataset.num_features, self.ddiDataset.num_features // 2, gpu_id)
#Cell line features
# np.load('cell_feat.npy')
@@ -30,12 +31,18 @@ class Connector(nn.Module):
drug2_idx = torch.flatten(drug2_idx)
drug1_feat = x[drug1_idx]
drug2_feat = x[drug2_idx]
for i, x in enumerate(drug1_idx):
if x < 0:
drug1_feat[i] = get_FP_by_negative_index(x)
for i, x in enumerate(drug2_idx):
if x < 0:
drug2_feat[i] = get_FP_by_negative_index(x)
feat = torch.cat([drug1_feat, drug2_feat, cell_feat], 1)
return feat


class MLP(nn.Module):
def __init__(self, input_size: int, hidden_size: int):
def __init__(self, input_size: int, hidden_size: int, gpu_id=None):
super(MLP, self).__init__()
self.layers = nn.Sequential(
nn.Linear(input_size, hidden_size),
@@ -47,7 +54,7 @@ class MLP(nn.Module):
nn.Linear(hidden_size // 2, 1)
)

self.connector = Connector()
self.connector = Connector(gpu_id)
def forward(self, drug1_idx, drug2_idx, cell_feat): # prev input: self, drug1_feat: torch.Tensor, drug2_feat: torch.Tensor, cell_feat: torch.Tensor
feat = self.connector(drug1_idx, drug2_idx, cell_feat)

+ 16
- 2
predictor/model/utils.py View File

@@ -3,6 +3,7 @@ import torch
import json
import random
import pandas as pd
import numpy as np

def calc_stat(numbers):
mu = sum(numbers) / len(numbers)
@@ -88,13 +89,26 @@ def get_index_by_name(drug_name):

drug_bank_id = drug_name2drugbank_id_df[drug_name2drugbank_id_df['drug_name'] == drug_name].drug_bank_id.item()

negative_index = list(drug_name2drugbank_id_df['drug_name']).index(drug_name)

drug2id_file = os.path.join(project_path, 'drug/data/DDI/DrugBank/raw/', 'drug2id.tsv')
drug2id_df = pd.read_csv(drug2id_file , sep='\t')
row = drug2id_df[drug2id_df['DrugBank_id'] == drug_bank_id]
if row.empty:
drug_index = -1
drug_index = - negative_index
else:
drug_index = row.node_index.item()

return drug_index
return drug_index

def get_FP_by_negative_index(index):

index = index.item()

project_path = os.path.dirname(os.path.abspath(os.path.join(os.path.dirname(__file__), '..')))
drug2FP_file = os.path.join(project_path, 'drug/data/drug2FP_synergy.csv')
drug2FP_df = pd.read_csv(drug2FP_file)

array = np.array(list(drug2FP_df.iloc[-index])[1:])
return torch.tensor(array, dtype=torch.float32)

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