CANDO prediction methods

A compound can treat an indication based on the human proteome binding signature (signature of the how the compound binds to the entire human proteome) so multi targeting is inherent in our prediction process by design. Consensus from multiple sources is done for a final prediction as cooperativity (multiple sources giving similar information) is important to give more rank to compounds which are ranked higher by multiple sources.

The drug predictions were based on a consensus of many different types of predictions. We collected all known drugs for the treatment of cholangiocarcinomas (Fluorouracil, Leucovorin, Gemcitabine, Cisplatin, Irinotecan, Capecitabine, Erlotinib) and found compounds which had a similar human proteome signature with the known drug signatures. We also made a master signature of all known drugs for the indication to look for compounds which have similar human proteome binding signature to this master fingerprint. Now, we also wanted to also take into account the state-of-the-art clinical trial compound combinations for the given indications and we manually curated a list of clinical trials (Phase 2, 3) compounds and compound combinations which is used for this indication. We found compounds which had similar human proteome binding signatures to these clinical trial compound signatures as well as the combination signatures of different compounds in the clinical trial. All this resulted in more than 30 different lists of predictions either by known or experimental or combination of both compounds in clinical trials signatures. Finally we took a consensus weighted rank of these predictions so that we give more weight to compounds which have higher rank predicted by multiple different sources. This consensus list is shown below with the binders of each prediction given.

For this list we have not included the gene expression information given by the collaborator as we need further clarification of the same but more importantly by taking the consensus as mentioned above, we think all this information may already be part of the known / clinical trial compounds implicitly. It would immensely help what the collaborator thinks about our list and if she has confidence in some of the top ranking compounds.

We do have confidence in some of the top ranking compounds as the ones which are identified are multi targeting compounds which could result in the desired phenotype to treat the disease.

CANDO consensus ranking

The top consensus ranked predictions (confidence score > 3) using all information from all sources is tabulated below. The full list is given here.

RankNameConfidence scoreProtein binder predictionsStructure
1 carpronium 9.805
2 para_methoxyethylamphetamine 7.898 Q9HBY8 Q93084 P22732
3 difloxacin 7.441 F5H092 P42771 P01850 Q05193 P06899 Q9UBE0 Q96HB1 Q5H9E4 P48048 B4DQE4 Q05BQ5 Q9HBY8 P07550 G3XAC4 P51570 Q5TZ20 P30291 E9PKL9 P05108 3QPX P00441 B0QY70 F5H556 587410 A6NL76 Q8N3Z3 D6RBR0 P24071 P05067 Q96J87 G3V374 P15813 F8VW92 E9PK95 P03069 3ZTN Q59GJ9 Q9NPB1 Q9UJ71 Q6PYX1 P01903 P01594 P07333 B4E3J0 P22732 Q9UQ90 C9JHI8 O15540 Q9H9A6 Q08E94 O95140 P01722 C9JUF9
4 amfepentorex 6.146 P20674 Q5VZU1 Q7Z4V1 Q9H3W5 Q96E66 B3KUV8 B0UZ92 Q6IMI6 Q96F10 A8MWJ9 P24298 P48048 P16118 Q6ZMY6 B4DJA5 O75325 E7EVE1 P04637 C9IYD5 A2BF25 G3V4L2 P51570 P60880 Q9UK55 Q5TZ20 P30291 Q9NP78 B5MCT4 Q9NUJ1 E9PKL9 P51512 P05108 3QPX F6XY72 P18440 Q9H341 F5GX86 P61769 P51795 Q8TEA1 B5MD39 Q9UJA9 Q8IY45 P61601 F5H1Y3 Q9BX51 Q2M3D2 Q14728 Q9UBD6 Q9Y315 O43194 P02743 P59535 Q8NG97 D6RFZ9 C9JAA5 P01594 O75594 Q6H3X3 B7Z3X4 P02675 B1ANH5 Q9NP77 P18669 O00444 Q99816 P02750 F8VWA5 P14784 O43390 Q96IY4 Q969G6 Q9H208 B4DI16 F5H816 D3DT11 C9J272 O75600 P48304 E9PDB2 G5E9E9 C9JJ98 Q9Y289 Q8WUK0 1IKF F8VVY3 Q16555 P62314 P22676 Q5T9B7 Q96LZ3
5 prilocaine 6.077 Q92519
6 coniinum 4.873 F5H092 P49336 P43234 Q8NHW4 P42771 D6RJ86 P11717 F5GZX6 Q7Z4V1 P01850 Q5JNW7 Q05193 F2Z2Y4 O43447 P06899 O75940 Q9UBE0 F5H6K6 P54840 Q96E66 Q96HB1 P15121 P03951 B4DPS1 D6REM4 Q9HAN9 P67870 P21439 B4DEX5 A6NHG9 B4E3K9 P33764 B9ZVM7 O00571 Q9NZP5 Q7Z6J2 Q8NGT2 B4DKQ2 E5RJD2 A8MVX8 B4DM58 Q5JYX0 F5H261 Q04912 Q9GZT9 G5E9X5 B3KPS6 Q460N5 O15335 Q86YB7 Q8IWA4 Q6IMI6 O00214 P00514 F5GWU1 P54709 Q13439 A8MWJ9 P42126 E5RGB1 C9IYB4 O14618 A8K7E2 Q53RZ3 F5H1U5 Q495N2 Q8IUF8 P62070 Q92963 F6WZH4 P40189 B7Z6M1 P24298 P00156 B4DQE4 P16118 Q6B856 F5GYU2 Q15399 Q9H2H8 G3V5Q9 E7ERI7 F5H579 Q9H047 P52209 P51959 Q9Y5N1 O60583 O43278 A6NM76 F8W978 F8WD68 Q9Y2P5 Q9UKR3 P01024 Q9NYL5 Q9H0P0 G3V2W1 P10415 P01737 P08294 Q9Y3B4 B4DJA5 B4DHX0 Q5JUH9 Q9UKX5 A3KGM6 B4DHP5 Q8NA29 P09382 P32321 B3KTE8 Q05BQ5 Q9HBY8 Q9NZN5 Q6NT32 Q9H900 P56524 B7Z2S5 Q9UKI3 P09012 B3KSZ5 P04637 Q9UIA0 Q93096 Q9BQE3 Q9Y2W6 C9IYD5 Q7Z469 Q92506 Q96RQ9 F5H260 Q5VST6 B4DV68 P23515 Q16831 E7EVF8 Q9BSH5 F5GWC7 P43080 Q06187 P55773 B4DFE8 C9J386 B4DVZ3 G3V4L2 Q9UBZ9 B0QYE0 B4DYI4 P13569 P42574 A6ND99 F5H1J1 P60880 F5H0S0 Q9UK55 F8W6F0 Q9HBL8 C9JXU0 Q9NSC5 Q5QPQ2 P60059 Q9NP78 P84077 O14964 Q06187 Q92945 E9PEJ6 B1AK46 P54819 P59540 P02144 Q96RH1 O94808 P06756 O60701 G5E9P3 Q7LGA3 Q3KNR3 F5H3S7 Q5T8M8 B5MCT4 P10827 B7Z2Z7 P31371 Q14247 Q8TDB8 B0QY34 Q07157 A8JZY6 Q9Y6A2 F8WC05 P22681 B4E3T0 E5RHT2 Q96PF2 A2AEA2 C9JB09 P29474 C9JND6 F5H2U5 P60568 D6RCT2 P06311 B4DDD8 P01708 D6PXK4 Q9Y570 Q32ML3 Q10472 P62993 P13727 Q08188 E9PBZ1 E9PQH6 A6NIZ1 Q5TBH2 Q9P0G3 G3V162 Q5XUX1 Q9NR34 Q7RTY3 Q9NUV7 P51512 F5H4E7 Q9UJY5 P42262 F6XY72 B1APP6 B7Z4C0 A6ND91 E7EQL7 Q9BW27 Q4G0W2 F8W662 Q8TDV2 B4DDG6 Q9H341 E7ERC6 P05187 Q7Z5K3 O14678 F5HGG6 D6RFF7 F5GX86 O00241 Q86U17 Q96G61 P0C024 Q8NHA6 P06331 Q5TCZ1 B7ZLK0 B4DX65 Q9BQE4 Q14626 Q15619 E5RFE7 C9JZA9 P51149 C9JCK5 P61769 Q8NFV4 Q15435 P24394 F5H556 P15848 F5H1L4 O00212 P00738 B3KSL6 Q8NGA0 F5H7Q9 B4E069 A8MYG8 P11678 D3YTB2 Q9BXS1 Q86YV6 C9J9G1 P51795 D6RCQ1 Q7Z713 Q9BQ75 P06310 C9JEE7 Q9NPB8 Q8NGQ5 P0C7T3 B3KP72 Q96ES7 B1ANH9 P27707 B5MCX7 Q5QPQ0 B8ZZ19 Q08209 Q16629 P54646 F5H634 G3V134 B4DYJ0 P43353 B5MD39 Q8N468 Q9H1P3 Q9NQ11 O00764 Q8IY45 Q17RR3 E5RIR1 P41968 O95371 O00139 G8JLC5 P62495 P61601 Q8IWU9 G3V1S9 Q9Y3D2 B5MCV2 P01706 Q96LW2 Q8NGU2 Q8IZJ0 P49888 P84751 Q8NGG8 B3KUS2 O75367 P05067 Q96J87 B1AJZ5 Q9HCY8 Q5URX0 P02743 Q99436 B3KRG6 F8WDY7 O75146 Q8IVZ4 Q9UKU7 Q14155 Q969P6 Q7L5L3 Q5FBY9 F8VW92 E9PK95 P03069 Q7Z472 Q86UL8 Q5VTA0 E7EP53 P35520 Q13309 F2Z2W2 Q9NPB1 P53041 Q96JM7 P06312 C9J7L5 B1APF7 P42765 D6R9Z7 F5H0I4 B4E3J0 P17676 Q13418 Q6QN14 B4DI02 B4DE88 B4E1B7 Q8NGI6 P00439 Q5QP82 B8ZZF0 A6NEV8 Q9NY57 Q9H346 Q9NYW5 G3V3A0 B4DQJ2 Q8WWP7 Q9NQE9 P06133 B3KPX4 F8WEE9 Q96HN2 A6NNH3 F8VRX1 B4DKL9 Q99447 C9JV30 P60510 Q9BW19 F8W6E7 Q13162 Q562R1 Q8NBQ5 O00206 P14415 B4DJF3 C9J3Q8 D6RAZ2 Q9Y3D8 P11799 E9PF19 Q8NE35 Q8NH43 O95047 P01761 Q14164 Q5T8D3 P60174 Q9NZJ4 A0M8Q6 P04350 C9JEW3 Q9HBS4 Q6H3X3 B1A4H9 Q9GZT4 D6R996 Q9NVP1 F5H7G1 F2Z3L3 Q8NGL7 P30566 Q9NQ88 O75688 O95243 B3KUF8 A8MY48 Q8NH48 Q8NGL2 P54802 A0AV96 P07686 Q9UPT5 Q5VZ03 Q9HBN3 P01699 1YY8 P04070 P05231 Q9HAU8 P16442 B4DWK0 Q5QPQ3 Q92989 Q8NG75 Q5JPU1 Q6ZUM4 Q03426 P0AEX9 E5RG97 Q6ZST4 C9JZA1 B4E1F0 P49773 P61421 P28288 Q13043 Q9ULM6 O76002 Q9NY93 Q6GMX0 P02675 C9JSA6 B4DSN9 P41240 Q53FA7 Q13303 P54829 Q8NF86 Q9NP91 Q9NP77 P18669 Q5R3E4 F5H574 B3KQU2 O60669 Q9NXU5 O00444 Q12906 B1AH72 Q8NGK5 Q9UGV2 Q06609 Q99816 Q8NGH6 G3V1S6 O95544 Q9NRG1 Q9HCN4 Q9UQ80 P09012 Q9BZX2 Q16769 F8WD69 Q8TCU3 F8VWA5 A6NM10 Q08E94 P14784 P62068 O43390 Q8NGA1 B4DL20 Q8NGL1 Q9Y259 B2RDM2 P00813 P42772 Q9UQ49 Q9UBT5 Q96IY4 Q5VSJ9 D6RBN7 Q9NYW2 Q9H208 Q8N6A6 P06400 Q5TFD1 E9PLG7 B4DI16 O15492 F5H8H2 D3DT11 Q9NY37 C9J272 B5MBZ9 O95455 E7ENA1 E7ER36 E5RHV2 O75600 P48304 E9PDB2 Q8N5Y8 Q9ULV4 E9PDZ4 A6NCK0 F5HB16 G5E9E9 E5RI29 Q13126 B4DG51 B4E0H8 P54219 Q8NGL6 B4DZ61 F5H2B3 P01906 Q6W3F3 C9JL73 C9JJ98 Q9Y289 Q8WUK0 Q92871 Q15257 P25098 P05091 Q9NX07 P40429 P46439 Q8NAS5 Q8NGQ3 P01718 Q8IZX4 P29508 Q16698 B7Z8V8 B4DIP2 Q9UIF8 Q6ZV30 Q99487 E7ESK5 P51580 1IKF O00241 P62155 Q8TE99 P12271 Q6ZWE5 Q9NYW4 P10912 P26012 B4DSH2 Q08AS3 P08684 D6PSQ9 Q9HAP6 Q96FW1 Q15404 Q8NBY1 3MCL P08134 Q7L211 P61158 F2Z3M3 Q99963 Q16555 P62314 O43895 P22676 Q5SYU9 Q5JQP3 Q9NYW7 B4DRY3 Q8N118 Q16644 D3YTH9 Q9NR50 Q5T8Q9 P50135 Q8IVL8 Q9H205 Q49AT5 O00743 B4DFT0 P04424 A2BDZ2 Q8NG95 A6NHE8 F2Z2P9 Q5HYF5 Q5T278 Q9H661 P08263 F6S4E6 P42025 Q96DC8 Q96RT1 Q92633 G5E9Q1 G5E9Q9 Q14289 Q04759 Q3SXM0 P11509 Q8N1B9 A8MT40 P10301 Q9GZK6 Q8WUT4 B4DE93 O14810 Q8N0Y3 C9JL86 O14733 P20338 O14976 Q53FA3 P24752 B7WPH2 E7ENF3 Q9Y6K8 B8K288 G8JLI5 Q16515 P01703 P27037 Q96LZ3 P78540
7 primaquine 4.505
8 oxaliplatin 4.105
9 enclomifene 3.982
10 clomiphene 3.981 O75185 A8MZ26 A6NEG5
11 glycine 3.925
12 vandetanib 3.893
13 azosemide 3.477
14 capecitabine 3.371
15 fluorouracil 3.345
16 esatenolol 3.325 P08218 P49336 Q5JRR9 P20674 P43234 B0S7Y9 P22303 P11717 G3V178 O14638 Q7Z4V1 Q5JNW7 E9PBD2 Q9UQ07 Q5U5J2 Q9H3W5 P34897 Q86UN3 F5H6K6 P36222 Q96E66 Q8IWE5 Q5JWV1 Q9Y2H1 Q8NGZ5 P40189 Q03164 Q99616 B2BCH7 Q9ULP0 C9JJD1 D6REM4 O43318 P67870 P21439 A6NHG9 P33764 B0UZ92 E2QRM6 O00571 Q9NZP5 B4DKQ2 B4DM58 C9JHQ8 F5H261 Q04912 Q9GZT9 B0QYT5 Q9H3S4 E9PEM9 E9PIE4 Q4VBA9 O00214 P04150 F5GWU1 B4E0H2 Q9H2A2 F5H4G5 Q13439 A8MWJ9 C9IYB4 P40939 F5H1U5 Q495N2 P62070 B1ALP5 Q92963 F6WZH4 P27144 P40189 E9PHN6 3QPQ F5GXA1 Q9NR19 P48048 Q8NGT1 P16118 Q6B856 G3V5Q9 E7ERI7 A2ACR0 P11609 Q3B7J2 F5H579 O75570 A2IDD0 P52209 Q8IUZ0 F8W978 Q6GZ68 E7EWA6 P01024 B4DK69 C9JEG4 Q9NYA1 Q0ZCG7 P48443 Q5VU57 Q9Y3B4 B4DHX0 F5GZC0 O00476 Q9HBY8 Q9NZN5 3RPI Q8N6T7 E7EVE1 P56524 O00560 P53634 Q00013 P11168 P04637 B4DXI5 Q93096 Q5VST9 P04271 C9IYD5 P52735 A6NMC2 B7Z291 Q9NTG7 F5H260 A8MXC2 B4DNA9 Q5VST6 Q8NGN8 P52564 P23515 Q16831 E7EVF8 B7Z1I2 P41159 F5GWC7 F5GYN4 Q06187 P55773 P10632 B4DVZ3 G3V4L2 Q6A555 B1APG1 A6PVI3 P12883 P05089 Q8NGK2 P42574 P51570 P68402 B4DGE4 P60880 F5H0S0 Q9UK55 Q5SYV1 P61513 Q5TZ20 Q5QPQ2 P30291 Q9NP78 F5GY99 Q06187 Q969X6 E9PEJ6 B5MDF5 B1AK46 O60701 C9J586 B5MCT4 C9JEV6 B4E1H2 Q07157 E5RIC7 Q8IXB1 Q9Y6A2 Q9UHC3 O00187 Q16690 Q13555 P22681 E7EW18 A6NN01 P51688 D6RH33 Q9BYD9 P29474 O14581 Q5JS37 E7EVR9 P36639 P60568 Q9UBM4 P06311 Q5SY68 P15260 B4DYV9 E5RIA5 P12111 D6R905 E5RI60 Q92879 Q8NI37 P08567 Q9P0G3 E7EP32 O95363 G3V162 D6RD60 Q92945 Q7RTY3 B0V0C1 E9PPZ0 Q8NHA8 O75970 O00116 Q96T98 Q8NGL3 C9JBQ9 3QPX F6XY72 B7Z4C0 G5E9H8 E7EQL7 P11234 Q4G0W2 F8W662 Q9H341 Q7Z5K3 P28065 Q9H342 B9EH20 D6RFF7 F5GX86 P09104 G3V202 F8WC75 O00241 P05019 Q8WZ42 Q6IF82 B9A012 G3V169 Q86U17 Q96G61 P06331 B4DX65 Q9BQE4 B4DLI4 B7ZBU4 B7Z3A7 A6NM36 E5RFE7 Q6X1E6 Q5T4Q0 P61769 Q8NFV4 Q5JZ07 P24394 Q8NGP2 Q09013 P22102 A6PVN5 Q9Y5S2 Q96L33 P29350 Q8NH55 Q5JPI2 C9JLV4 Q6P087 Q9BVW3 P42680 P51795 B4E2V4 P47887 Q4VNC0 Q8IV48 Q9ULX7 C9JEE7 P78348 P0C7T3 Q9NQT8 B4DP79 Q93084 Q15166 Q5T5Q4 P40926 Q53H47 E7EUJ8 Q16629 E7EPQ2 E9PRN7 P54646 B1APG4 G3V134 Q6PIK3 E7EV57 B5MD39 Q8N468 F5GY96 Q9H1P3 Q9BWD1 Q8IY45 Q7L9L4 Q5T2L2 P41968 P16278 D6RH08 3IDG Q9UGF5 A6NL76 Q8N3Z3 D6RBR0 E9PFY7 P49914 F5H1Y3 Q9BX51 P24071 Q2M3D2 G3V105 Q9NV23 Q14728 Q9UBD6 Q9Y315 P59539 3O4L P23381 O43194 B4DE23 Q06203 C9JQB7 P78508 G5E9G9 P15289 E9PKA4 A8MX14 Q13569 D9YZV2 Q9BXU8 P08887 G3V374 Q96AU5 C9JZG9 G3V4W5 F8WDY7 O75146 P15813 Q8IVZ4 Q96JY6 B4DJS7 F5GZ62 E9PLY4 Q00266 Q15771 Q9BX67 O95626 Q7L5L3 Q8NBT0 P46531 Q32M88 Q7Z472 Q8N5Z0 F8WBP8 P09960 B4DMC1 Q15434 3QQ9 G3XA91 F5GWL3 Q5VTA0 E7EP53 Q13309 F2Z2W2 O75496 F5GZA7 Q14691 P04430 P40197 A8MTC1 F5H6A7 Q96JM7 F5H424 P17676 B7Z800 Q13418 Q9HAZ1 E9PRK8 P22732 Q9NY65 O60412 O95865 P07910 P00439 E7ETD8 B8ZZF0 Q9NY57 Q02252 Q9H346 C9JEU5 Q5SZX6 F2Z2R4 D6RJD7 D6RGH7 Q15835 Q01844 A6NNH3 B4DKL9 Q99447 C9JV30 P60510 Q9BW19 F8W6E7 Q562R1 G5E9R5 P11473 F5H0W2 O43854 P00749 Q9Y221 B4DHN0 Q6P521 A2RRN2 P01761 Q14164 A1YRJ5 A8MTL9 P60174 D6RIU4 Q9BRA2 Q68CK6 C9JEW3 Q96N87 Q9HBS4 Q6H3X3 P46459 Q7Z777 B1A4H9 Q8NGL7 P30566 O75688 P08319 A0AV96 P07686 O00506 P06319 Q8N4E4 Q9UPT5 B7Z3X8 Q92585 Q13464 A8MXS1 P57083 Q5JPU1 Q03426 Q6ZST4 C9JZA1 B4E1F0 P49773 Q69YG1 Q8IV35 P61421 Q13043 Q9ULM6 B7Z3X4 F8WC34 Q5QP40 Q9NY93 D3DNH0 O15118 Q6GMX0 P02675 Q96KJ9 Q96MD2 C9JSA6 B4DSN9 Q8NF86 P09488 Q5ST30 Q9NP77 P18669 Q5R3E4 Q8WV35 F5H574 B4DNL6 B4DT30 O60669 Q9NXU5 B4E0V4 O00444 Q8NGK5 Q06609 Q99816 D6R9G1 P53350 G3V1S6 P0C5Y4 Q16769 O15047 F8WD69 P02750 F8VWA5 A6NM10 P14784 O43390 Q9H0V9 243866 Q9Y259 P32856 B2RDM2 G3XAE3 B0UZ95 A8K327 C9J8S8 Q96IY4 Q9NZP8 Q969G6 1N0X Q5VSJ9 Q9NYW2 Q9H208 Q96QZ7 Q5TFD1 E9PLG7 O15492 D3DT11 Q9NY37 C9J272 B5MBZ9 Q96JD6 O75600 P48304 E9PDB2 Q8N5Y8 F5H0I8 G3V1L8 Q96MY5 Q8TDR6 P49959 E9PDZ4 A6NCK0 G5E9E9 Q9NW61 B7Z3T6 P35557 E5RI29 Q13126 B4DG51 B4E0H8 O43837 Q86U42 B4DZ61 F5H2B3 Q3YAD0 Q6W3F3 C9JL73 P01857 C9JJ98 Q9Y289 Q8WUK0 G3V1E3 Q15257 B4E1A0 Q8NGN4 Q8NH95 P46439 Q8NAS5 P29508 A9R9N7 Q99487 P01133 1IKF O14770 P12271 Q6ZWE5 1IKF P10912 P06280 P08684 Q9HAP6 Q96FW1 Q8NBY1 Q99963 Q16555 P62314 P22676 Q5SYU9 Q5JQP3 F5H3C5 Q16644 Q2TB90 Q9NR50 Q5T8Q9 Q3YAB9 P50135 Q92882 Q8IVL8 Q13705 Q9H205 O00743 Q9UKY1 B4DFT0 P04424 Q8NG95 O75608 Q5HYF5 Q5T278 P49720 E7EQ08 Q96DC8 G5E9Q1 G5E9Q9 Q14289 B7Z3X5 P11509 Q92993 E9PMM7 B4DE93 O14810 C9JL86 O14733 Q53FA3 B7WPH2 P03952 E7ETZ0 E7ENF3 Q9Y6K8 Q99712 B8K288 P01703 Q96LZ3 P23284 Q7KZF4
17 floxuridine 3.120
18 dorzolamide 3.099 D6RJ86 E2QRM6 F5H1U5 E9PDM3 G3V4L2 P0C870 P06756 P06311 P42262 F8W662 Q9UGF7 Q93088 Q8IVZ4 Q8NGZ4 Q7RTN6 Q9HAZ1 Q5SZX6 D6RJD7 Q15835 A8MXA8 P19801 D6RIU4 P04070 Q5QPQ3 E9PBP0 B1AH72 Q06609 Q9BZX2 Q13009 B4DL20 Q8NGL1 A6NCK0 F5GX50 Q92871
19 nitrofurantoin 3.098 P08218 Q5JRR9 P22303 G3V178 O14638 Q5JNW7 Q9UQ07 Q5U5J2 O43447 Q5JWV1 P03951 Q9ULP0 Q9HAN9 O43318 P67870 B9ZVM7 O00571 E5RJD2 B0QYT5 E9PIE4 O15335 Q8IWA4 B4E0H2 C9IYB4 B7Z6M1 P48048 B4DQE4 Q6B856 F5GYU2 Q9H2H8 O75570 A2IDD0 P51959 Q9Y5N1 F8W978 Q6GZ68 Q9NYL5 P01737 B4DHX0 Q05BQ5 3RPI Q6NT32 Q00013 B3KSZ5 B4DXI5 Q93096 Q9Y2W6 G3XAC4 Q92506 B7Z291 F5H260 B7Z1I2 Q06187 B4DFE8 B4DVZ3 Q9UBZ9 B0QYE0 Q8N162 Q6A555 P51570 P68402 A6ND99 B4DGE4 Q5SYV1 Q9HBL8 Q5TZ20 C9JXU0 A2NHM0 Q969X6 Q92945 E9PEJ6 B5MDF5 Q9Y6A2 A6NN01 D6RH33 C9JND6 P60568 B4DDD8 P13727 E9PBZ1 A6NIZ1 Q9P0G3 Q5XUX1 E9PPZ0 Q96T98 P05108 3QPX Q4G0W2 P05187 F8WC75 O00241 Q86U17 P06331 B7ZLK0 B4DX65 Q15619 P12931 C9JCK5 F5H1L4 Q5JR04 Q8NGA0 Q96L33 P29350 C9J9G1 D6RCQ1 Q8IV48 Q8NGQ5 P0C7T3 Q96ES7 Q5T5Q4 F5H634 G3V134 B4DYJ0 P43353 F5GY96 O00764 Q7L9L4 Q5T2L2 B1AJZ5 D9YZV2 Q99436 B4E0K9 Q15181 Q9NZ72 F8VW92 E9PK95 P03069 F8WBP8 3QQ9 G3XA91 Q3SYA6 Q14691 P04430 P31937 A8MTC1 F5H6A7 D6R9Z7 B4E3J0 Q9NY65 P07910 E7ETD8 Q9NY57 Q02252 C9JV30 P11473 O43854 P00749 B4DHN0 Q8NE35 Q6P521 O95047 Q14164 A1YRJ5 Q5T8D3 P46459 Q9GZT4 Q9NVP1 P30566 O00506 Q8N4E4 B7Z3X8 1YY8 P63267 Q9HAU8 P16442 Q03426 Q6ZST4 C9JZA1 B4E1F0 P49773 P61421 Q13043 Q9ULM6 B7Z3X4 Q9NY93 Q6GMX0 C9JSA6 B4DSN9 Q8NF86 P09488 Q7RTX9 Q5R3E4 Q8WV35 F5H574 O60669 Q9NXU5 Q8NGK5 Q14286 Q9UQ80 O15047 P02750 A6NM10 Q9H0V9 Q9Y259 G3XAE3 Q9NZP8 Q969G6 1N0X Q5VSJ9 Q8N6A6 Q5TFD1 E9PLG7 Q96JD6 E5RHV2 Q8N5Y8 Q96MY5 Q13126 B4E0H8 Q3YAD0 Q6W3F3 C9JL73 Q15257 P46439 Q8NAS5 P01718 B4DIP2 Q99487 Q8TE99 P12271 Q6ZWE5 P10912 Q9Y5W5 Q5JQP3 Q3YAB9 P50135 O00743 B4DFT0 A2BDZ2 O75608 Q5T278 P49720 Q96DC8 G5E9Q1 Q92993 E9PMM7 Q9Y6K8

CANDO consensus rankings of known compounds

The consensus ranked predictions of compounds known to treat carcinomas is given below.

RankNameConfidence scoreProtein binder predictionsStructure
14 capecitabine 3.371
15 fluorouracil 3.345 P49759 Q9Y5S2 Q86YG4 Q9H4A4 Q9H0J9 Q5T249 Q5JPH6 B4DME8 E9PBD2 D3YTB2 Q5JPI2 Q5SQ12 F2Z2Y4 P06213 Q86YV6 Q5R3E4 Q5T0Q6 E7ERF4 B4DMQ5 B7Z599 O43502 E9PHP7 P68032 E9PFA9 Q9ULX7 B4DZK5 G3XAP0 P07550 G8JLF9 Q14240 Q9BQ04 E9PL69 Q99952 Q9Y2V2 Q9BRF8 Q06609 Q9NQT8 F8VRJ6 Q9H568 Q9Y6V7 P52333 P09012 E5RIF9 Q9Y6F1 P49137 P62826 O43251 P40926 Q9NRG1 B0I1T2 Q01085 Q9ULW5 O00571 Q5R3A8 Q8NCL4 B4DGL8 Q16629 Q04912 O15217 B3KPS6 Q9BRL6 B7Z9H7 P09960 Q96H55 C9JQB3 Q15434 P61221 F8VV08 Q9C0K3 Q6IMI6 Q9UEE5 Q8WXD5 B8ZZE3 Q9ULC3 B1AXG1 O43390 Q9UJ83 P12724 C9JWZ7 Q8WWQ0 P62070 P35462 Q96LK1 Q9Y259 P02792 E7EUV0 B4DHX9 C9J458 P09012 Q07955 P23921 F8VZL8 P00813 Q5SQ08 Q9NQ94 Q15418 Q6J9G0 P16410 P43403 B4DUI1 Q9BW92 P01308 Q9UBT5 P61073 B7Z1W1 P41240 Q9NP58 B4E1N6 P00790 O14531 B1Q2N1 Q9BZG1 F5GWG9 P62508 Q16816 P15559 P15291 B4DUS9 Q5TBG2 B4DR31 O00399 P42685 O60506 Q9HA47 Q4JDL3 P27338 Q15382 D6RHD5 Q86Y07 P68400 F5H1X1 Q8NHM4 Q5IBP5 B3KP25 P00533 E9PMZ4 P43166 Q9UL51 O94804 B1APF7 Q9UIL4 P17538 Q9NST8 O60942 B4DE09 E7ER57 P45984 P11216 F5H4M5 Q9Y4Y9 Q9UIJ7 E7EX41 C9J2Q6 B4DL39 Q96RR4 P08631 Q15427 B4DY49 Q9UBC5 O94788 O75027 B8ZZF8 Q96LW2 O43809 Q7RTN6 B7Z800 P68104 F5H245 Q13418 Q9Y2Z9 Q9UQB9 E9PRF7 O96009 G3V206 B4DHT5 G3V308 B4DWH7 E9PEJ9 Q8TB37 E9PI41 Q9NX57 A6NCK0 Q9BXA6 Q2M296 Q9GZN1 Q9HAZ1 Q9H777 D6RGG7 O15527 O00408 P62306 G5E9E9 Q8TBC4 B8ZZR0 E9PK85 P35228 Q86VI8 E9PRK8 O00757 P04035 A8CZ64 P20839 P07451 O00141 P35557 Q9UFF9 Q13126 Q12931 E5RHN8 B4DE88 P08861 B4DXI5 Q5U4A5 P30520 Q8N142 Q15256 G3V5T9 Q15131 O43837 Q6P2M8 C9JNR5 Q8NBU5 Q13838 Q86U42 Q9UBF0 O00142 B5MCC5 G3XAC4 P16152 Q5TBH0 Q96CM3 Q9BVH7 P08069 Q15782 P23470 P33527 Q9NX07 B4E040 P07864 F8WCN3 O43930 Q07343 Q5JRI3 Q6IMI4 Q9NWW6 C9JL73 O15264 B1ANA3 Q14195 B4DWQ2 Q5D0E6 O95445 Q8TDG2 Q9BZM2 B5TY33 P60706 P0C7X4 C9JKD6 Q96M28 Q96NX5 P36897 P31321 Q84KJ5 B4DV96 P40692 B3KPX4 B1APG0 O15164 Q9BW19 Q9UGM6 P50213 P57735 Q6UWW0 Q05397 B4DS06 Q8IXN7 P17081 F8VNP5 Q9UM73 B3KVE1 F5GY99 P21802 P07949 Q9Y265 B3KUS2 C9JKR2 Q01085 P18615 P62314 G3XAK6 F8W1H5 Q5RKV6 P19338 P23467 Q9Y285 P23677 B1AM48 F5GXB1 B4DFK7 F5H7D7 D6RFF2 G5E955 E7EVR9 P20813 P27448 P22612 P49915 B1APF8 Q8WVF3 P06241 A6NHE8 F5H8L5 P01344 Q14012 Q9GZT4 Q92879 Q6GPI1 Q86V86 Q9BYZ2 F6S4E6 B4DJU7 O95661 Q15303 Q9H361 Q96J87 P11801 P10587 Q5T9B7 A8MY48 Q12830 C9J1F7 F6R6M7 Q86U86 F8W6I0 Q9H8X2 P42574 Q9UBK8 Q16827 P14678 G3V3K6 Q5T5U9 Q96H35 P41091 B4DNU8 Q9P286 E9PQM4 D7R525 B4E3U7 D6RF35 P42262 Q04759 E7EWA5 C9JI50 B4DVQ3 P31749 P20585 P23588 Q13464 A8MYQ9 P30793 A6NFN4 E7EQL7 P54136 B4DZH9 D6RE99 Q9NYR9 B4DPB3 O43173 P20337 Q8IU85 Q02127 Q08211 Q86UY8 E9PMM7 Q15286 B4DG62 O76074 O00204 C9JDR0 P31150 Q9NYN1 P47895 C9JL86 C9JCW4 P20338 B4DXQ6 O15164 P49916 E7EPP6 P11940 P02743 Q9H3Y6 F8WC75 Q92485 P36959 Q9UGN5 B4DTI0 B8ZZC8 P17066 P43405 E9PQW4 E9PH13 A6NEG5 Q5JRI1 P02788 O14936 C9J9X2 F8WCH9 P24723 P35790 F5GWT9 C9JD82 O43570 P13569 A3KGM9 Q9UNQ2 P80192 Q9C0B1 Q8IYP2 F8VVZ0 D2D4A3 Q07912 B7Z3A7 Q8N1T3 E7EMX2 Q5TBG1 P0C263 O75355 P52789 Q5JWF8 Q71TU5 B7Z3L0 P09651 P51149 O75897 Q9NUW8 Q9UHX1 Q5QPP2 P49789 Q06520 Q99489 B4DZX3 F2Z2B1 Q5SQ11 C9J2E1 P27037 P15313 Q9NUT2 Q9BPX1 P17612 P20339 E9PBE1 A8MSP2 Q8N752 Q99714 P07195 F5H6N2 Q12866 P61163 P08631 C9J4S4 Q9ULI0 Q9UNP9 E7ENG4 Q00535 B4E1H9 Q9Y2R4 Q9NPD3 P61106 Q9NZK5 P30837
134 gemcitabine 2.106 D3YTB2 E7ERF4 B4DGL8 Q15434 Q9BW92 P61073 Q4JDL3 P45984 Q96RR4 P50213 Q9UM73 Q01085 B1AM48 P54136 D6RE99
253 erlotinib 1.978
1039 cisplatin 1.838
1304 irinotecan 1.838 B3KP61 P26045 P24941 Q8IW41 E7EVM3 Q99986 Q99729 P15531 P01308 Q9UKV8 F8VZR5 Q06124 Q9H0S4 P35637 Q5NV56 Q01780 D6RHK2 E7ETC0 O75351 P53350 Q8N2I9 P62316 Q86U06 O75648 Q9UHX1 Q9P2R7 B0QY36 Q6PIK3 F8VV08 Q14498 P41222 O43390 P40939 O95149 Q8IW45 Q96B58 P49761 O14717 B7Z3K8 F8W6H5 P61006 C9J458 B4DWI1 P0C264 Q13395 G3V0G3 B4DH44 A8MXF6 P11172 P55795 P01308 P15559 E5RK37 Q6ZQX6 P35236 P51800 P55210 G8JLC5 Q9NX62 Q9UL51 G3XA83 P26368 F5H1C1 Q9Y614 P32321 G3V1L8 Q8IZ41 P55884 Q9HBY8 Q9UBT2 F8W1L8 Q15427 P31483 Q5TFE4 P22102 F5H4U6 D6PSQ9 Q8TDY3 B4DRT6 P17844 Q9Y285 B4DFK7 P38117 F5H7D7 Q9H0Z9 P45985 Q9GZT4 Q9BYZ2 B4DJU7 O95661 Q15303 O43426 Q13873 Q12830 P15735 C9J1F7 P24386 P22748 B4DNU8 B4E3U7 D6RF35 Q04759 F6TXG5 E7EWA5 Q13564 C9JI50 B4DVQ3 P31749 P23588 C9JSU7 Q13464 E7EQL7 E9PGE7 B4DGD3 Q9UNT1 P48741 P61160 E7EMB8 O00204 C9JDR0 D6REP8 P14625 O60674 C9JQB1 O15164 P49916 P11940 P02743 B4DWK0 Q9H3Y6 B9A012 B4DTI0 B1APF6 D6R9I9 Q14807 A6NEG5 P02788 P23470 Q92793 C9J9X2 F8WCH9 B1ANH0 Q9UQ90 Q5SP16 B1ANH1 A3KGM9 Q07912 Q5JW85 B4DQR1 Q9BPU6 Q9UHX1 Q5QPP2 Q9HBH9 Q06520 Q5SQ11 Q86TM3 F8W819 Q9BPX1 P20339 Q99714 P07195 P08631 O95848 O76083 B4E1H9 Q9Y2R4 P29317
1781 leucovorin 1.838 Q2PPL5 E7EPU3 Q9BQ04 Q5T248 Q5JRR9 Q9BY49 Q86YG4 Q13148 Q49AM7 Q92772 G3V178 B3KP61 O14638 P23526 Q9UQM7 B4DME8 P29350 P18031 Q9UQ07 C9JXM3 C9JLV4 Q9BXF3 P26045 Q5QPK2 G3V4X6 B7Z382 E5RJI4 Q9NP90 Q16659 B7Z418 P42680 Q96EP5 P33981 P05455 E7ERF4 E7EVM3 O75493 B7Z599 B7Z9J8 P68032 E9PFA9 P52597 Q8IV63 Q15605 Q9NQU5 C9J8Q5 P01308 P05455 Q8IV48 P12277 Q9ULI2 Q9BQ75 G3XAP0 P36222 O00444 O14965 Q9BQ04 E5RGU8 C9JQR6 Q8NB16 P07998 E7ERS6 F5H0X4 Q9NS85 O60658 E9PKY7 F2Z349 P40313 B4E390 Q96GD4 B4E3J8 P09874 C9JPG9 Q9Y6V7 C9JIZ0 E9PJS0 P09012 O95777 E5RIF9 E9PDD5 O43318 P00558 Q5TA45 O43251 P62316 Q9NRG1 Q5VZW9 P04183 E9PHS3 Q86U06 E9PJI2 E7EUJ8 Q9ULW5 E2QRM6 O00571 Q5R3A8 Q9UHX1 Q8NCL4 Q9Y5Y2 E5RJD2 B4DKQ2 B4DJN5 B4DSN5 P54646 Q13822 B4DWJ6 Q04912 B0QY36 Q9BRL6 Q9BX46 P31939 C9JQB3 P43353 Q15434 P61221 F8VV08 Q6IMI6 Q13153 P02768 Q8WXD5 E5RI85 O00764 P07478 Q5SZC6 O15315 Q9UJ83 O14618 Q8TEK3 O95149 P34947 Q7Z6V5 F5GWL3 P49761 Q92879 O15530 Q8WWQ0 P06732 P53396 B7Z3K8 Q96S44 Q92963 P27144 P35968 A6NM61 Q8NDV1 Q02224 F8W6H5 C9J458 O00746 E9PKW4 Q16849 Q7Z7A5 P02788 Q5SQ08 F2Z2W2 Q9NQ94 Q9BVG8 F5H231 Q15418 Q13946 A8MXF6 Q9NR48 O60885 P54756 P23471 O14936 P11172 P62318 P31937 B7Z7L3 B8ZZ69 B1APG3 P43403 P21281 P61073 B7Z1W1 Q15375 Q96RU7 P00790 O14531 Q8NBU1 F6S2B7 P25705 P15559 P15291 E9PR89 E5RK37 Q03393 O43542 Q49A26 P35236 E7EWZ2 B5LY72 O60506 Q9HA47 P55210 F5H816 Q15382 O00139 Q01064 Q8NHM4 Q14088 Q9NX62 P00533 Q9BYV1 Q573B4 B7Z8Q0 P43166 Q9UL51 B5AK60 E7ENA1 O94804 Q5HYI8 B1APF7 P17538 O60942 G3XA83 E7ER57 Q12830 Q9Y614 Q8N5Y8 Q5H928 Q96QS6 P32321 G3V1L8 O14807 Q9Y5S9 E2QRB3 G3XAP5 Q96GA7 B4E040 F8WCN3 Q14195 Q5D0E6 Q460N5 E7EUE5 P25098 C9JKD6 Q96M28 P49961 F5H606 P31321 Q92630 B7Z5Z2 Q9UHI6 A4D150 A4D0W0 C9JYR1 B4E241 Q86T14 Q9Y466 P07741 D6RFG8 Q99447 O15066 B1APG2 P08575 Q6VAB6 Q9UKK9 P18858 P17948 Q00534 P19367 F6TRA5 P09093 B4DP31 C9JLB7 Q7Z721 B1ANH2 B7Z8K9 B4DY26 Q96DU7 G3V1D1 O94805 P09467 O95149 P07902 B4DXY7 G3XAF6 P09769 P14920 P62308 P54819 E9PB90 P17706 O60701 Q14164 G5E9P3 Q08AS5 Q9BZP6 F2Z3J7 Q9Y5X4 Q5QP88 B4DXW1 A4D2C1 Q9P1U1 Q5T8M8 B4E3Q4 Q16555 P33316 F5H206 F8W1H5 P62310 Q9H2R5 Q9Y285 Q9UKM9 F5H6W3 Q02750 P54760 P61587 Q58F21 B4DFK7 P38117 F5H7D7 Q96PF2 G5E955 P29474 B3KNZ9 P49411 F5H8L3 P10721 P22612 E5RHR8 D6R8Y1 Q01459 A8MXQ4 P22694 P49915 P07948 E7EWW3 Q10472 B4DYV9 Q7Z2W4 B1APF8 Q8WVF3 P06241 P07332 Q9Y3B4 C9K0K7 P22234 A1L4K2 C9JVZ3 B4DFT0 Q9Y2C2 A6NHE8 Q5FC00 P20248 P01344 P50053 P02787 Q9GZT4 Q92879 Q6GPI1 Q7L0Q8 C9J8E1 B7Z1I0 O00408 Q9NVP1 G5EA43 Q5TBH2 Q96I99 P20035 Q86V86 O60361 Q9BYZ2 B4DF52 F6S4E6 B4DJU7 C9J338 O95661 Q15303 Q96AZ6 O43426 O95363 Q13873 P11801 G8JLF7 P10587 Q5T9B7 Q8NI77 Q7RTY3 A8MY48 Q12830 F8WAQ5 P15735 C9J1F7 Q9H857 B4DNM4 P24386 P16435 Q9NP72 O94768 G3V3K6 E9PNR9 P55212 Q5T5U9 E7EWW8 P19971 Q96H35 B7Z783 A8K092 B4DNU8 Q9UK45 E9PJI4 Q9P286 G3V192 B4E3U7 D6RF35 Q3KQR7 P07900 P42262 Q96BW1 Q08426 P00338 Q8TCD5 E7EWA5 Q13564 C9JI50 P11021 B4DVQ3 P31749 P23921 P20585 P23588 C9JSU7 Q13464 A8MYQ9 E9PKA4 B3KY83 A6NFN4 E7EQL7 E9PK45 E9PGE7 Q9NYR9 Q13569 B4DPB3 A8MW50 Q13637 Q8IU85 B1APF9 Q9BXU8 Q02127 Q08211 P48741 P61160 E7EMB8 Q92831 Q8WWM9 G5E9N3 Q15286 B4DG62 O76074 O00204 C9JDR0 P31150 B4DDT7 P47895 C9JL86 O96017 O60674 P39086 C9JQB1 A6XGL3 B4DXQ6 O15164 P49916 E7EPP6 P11940 P02743 Q96B26 Q9P0M2 Q4TT34 Q92485 P36959 Q9UGN5 B4DTI0 B8ZZC8 B1APF6 A6NEG5 P02788 O14936 C9J9X2 F8WCH9 O60762 B1ANH0 C9JY26 Q5SP16 P24723 P35790 C9JD82 O43570 P13569 A3KGM9 F8VPV9 F8VVZ0 D2D4A3 F5H1A3 Q07912 P49773 E7EMX2 Q7Z773 Q5TBG1 O75355 P52789 Q71TU5 P07550 P09651 Q9BPU6 O75897 Q9NUW8 P62304 P49789 C9IYV2 O14965 P19338 Q9HBH9 F2Z2B1 Q5SQ11 P51157 Q9Y2R2 A4D0Z6 Q9NUT2 P17612 P20339 E9PBE1 Q8N752 Q99714 P63000 E9PJQ5 P07195 P04181 O95848 P22626 Q9UNP9 E7ENG4 Q00535 O75582 B4E1H9 P29317 Q9H2K2

CANDO individual drug rankings

Rankings based individual compounds that are used to treat cholangiocarcinomas are listed below