Product · Full Responder Report

gefitinib

Basis: SMILES imputedModel: v0.3

HYPOTHESIS-GENERATING, NOT VALIDATED PREDICTION

SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1

Hypothesis

HYPOTHESIS: responder structure concentrated in 18 cell-line group(s) (148 cells), led by uterus. Candidate biomarkers below are LEADS TO TEST, not validated markers.

Confidence & provenance

elevated

Basis: SMILES imputedModel: v0.3

Max Tanimoto: 1.00
Nearest training drug: gefitinib
Neighbours ≥ 0.5: 5

This compound is not in the training set — signal is imputed from chemical structure.

chemistry-similarity tier (max ECFP4 Tanimoto to v0.3 training set): elevated >=0.5 (committed node-rank rho ~0.62, 62.5% reach rho>0.5); moderate 0.4-0.5 (rho ~0.50, 50%); exploratory <0.4 (rho ~0.30, ~18%). Estimated, not guaranteed (committed outlier: doxorubicin tanimoto 1.0 yet rho 0.46).

Ranked indications

17 indications · server-ranked

01Esophaguselevated
Predicted viability change+44.2%
reduces viability — predicted cell killing
Selectivity vs. this drug's average+62%
more responsive than this drug's own average
02Upper Aerodigestiveelevated
Predicted viability change+32.6%
reduces viability — predicted cell killing
Selectivity vs. this drug's average+34%
more responsive than this drug's own average
03Urinary Tractelevated
Predicted viability change+30.5%
reduces viability — predicted cell killing
Selectivity vs. this drug's average+30%
more responsive than this drug's own average
04Pancreaselevated
Predicted viability change+18.7%
reduces viability — predicted cell killing
Selectivity vs. this drug's average+11%
more responsive than this drug's own average
05Uteruselevated
Predicted viability change+17.5%
reduces viability — predicted cell killing
Selectivity vs. this drug's average+10%
more responsive than this drug's own average
06Ovaryelevated
Predicted viability change+14.8%
reduces viability — predicted cell killing
Selectivity vs. this drug's average+6%
more responsive than this drug's own average
07Gastricelevated
Predicted viability change+13.7%
reduces viability — predicted cell killing
Selectivity vs. this drug's average+5%
more responsive than this drug's own average
08Breastelevated
Predicted viability change+13.4%
reduces viability — predicted cell killing
Selectivity vs. this drug's average+4%
more responsive than this drug's own average
09Colorectalelevated
Predicted viability change+4.7%
reduces viability — predicted cell killing
Selectivity vs. this drug's average−5%
less responsive than this drug's own average
10Liverelevated
Predicted viability change+3.8%
reduces viability — predicted cell killing
Selectivity vs. this drug's average−6%
less responsive than this drug's own average
11Rhabdoidelevated
Predicted viability change+3.1%
reduces viability — predicted cell killing
Selectivity vs. this drug's average−7%
less responsive than this drug's own average
12Kidneyelevated
Predicted viability change+2.7%
reduces viability — predicted cell killing
Selectivity vs. this drug's average−7%
less responsive than this drug's own average
13Lungelevated
Predicted viability change+2.4%
reduces viability — predicted cell killing
Selectivity vs. this drug's average−7%
less responsive than this drug's own average
14Central Nervous Systemelevated
Predicted viability change−11.5%
increases viability — proliferative, no cytotoxic effect
Selectivity vs. this drug's average−19%
less responsive than this drug's own average
15Thyroidelevated
Predicted viability change−17.5%
increases viability — proliferative, no cytotoxic effect
Selectivity vs. this drug's average−23%
less responsive than this drug's own average
16Boneelevated
Predicted viability change−18.2%
increases viability — proliferative, no cytotoxic effect
Selectivity vs. this drug's average−23%
less responsive than this drug's own average
17Skinelevated
Predicted viability change−23.2%
increases viability — proliferative, no cytotoxic effect
Selectivity vs. this drug's average−27%
less responsive than this drug's own average

Two different things. Predicted viability change is the absolute effect — whether the drug is predicted to reduce viability (kill; bar right of zero) or increase it (proliferate; bar left). Selectivity is how that indication compares to this drug's own average across all indications (bar right = more responsive). Both bars diverge around a zero line.

Responder subpopulations

Cell-line groups whose predicted response passes both strength and coherence cutoffs. Hypothesis-generating, not clinical.

18 groups · server-ranked

Flagged groups: 18
Flagged cells: 148
Nodes considered: 485
Strength cutoff (log₂): -0.2065
Coherence cutoff: 0.1934
Indications covered: Bile DuctBreastLungOvaryPancreasUrinary TractUterus

d0_h0sr#0
strongcoherent
Pancreas
13 cells · geometry d0_h0sr, node 0
- Pancreas4
- Urinary Tract4
- Bile Duct1
- Lung1
- Upper Aerodigestive1
- Uterus1
- Breast1
Score (log₂)
-0.356
Coherence
0.151
Δ vs cut
+0.150
d3_h1sr#7
strongcoherent
Bile Duct
5 cells · geometry d3_h1sr, node 7
- Bile Duct1
- Upper Aerodigestive1
- Gastric1
- Pancreas1
- Ovary1
Score (log₂)
-0.321
Coherence
0.156
Δ vs cut
+0.115
d10_h1sr#218
strongcoherent
Urinary Tract
11 cells · geometry d10_h1sr, node 218
- Urinary Tract4
- Uterus2
- Bile Duct1
- Pancreas1
- Kidney1
- Lung1
- Liver1
Score (log₂)
-0.294
Coherence
0.190
Δ vs cut
+0.088
d3_h0sr#3
strongcoherent
Uterus
21 cells · geometry d3_h0sr, node 3
- Uterus3
- Pancreas2
- Upper Aerodigestive2
- Ovary2
- Liver2
- Urinary Tract2
- Bile Duct1
- Gastric1
- Lung1
- Colorectal1
- Central Nervous System1
- Mesothelioma1
- Esophagus1
- Soft Tissue1
Score (log₂)
-0.270
Coherence
0.187
Δ vs cut
+0.063
d2_h1sr#58
strongcoherent
Urinary Tract
5 cells · geometry d2_h1sr, node 58
- Urinary Tract1
- Uterus1
- Prostate1
- Lung1
- Ovary1
Score (log₂)
-0.257
Coherence
0.178
Δ vs cut
+0.050
d8_h1sr#3
strongcoherent
Breast
6 cells · geometry d8_h1sr, node 3
- Breast1
- Soft Tissue1
- Gastric1
- Lung1
- Pancreas1
- Urinary Tract1
Score (log₂)
-0.247
Coherence
0.153
Δ vs cut
+0.040
d8_h0sr#0
strongcoherent
Pancreas
27 cells · geometry d8_h0sr, node 0
- Pancreas4
- Kidney3
- Urinary Tract3
- Lung3
- Breast2
- Gastric2
- Ovary2
- Uterus2
- Bile Duct1
- Colorectal1
- Esophagus1
- Liver1
- Upper Aerodigestive1
- Soft Tissue1
Score (log₂)
-0.241
Coherence
0.159
Δ vs cut
+0.035
d11_h0sr#336
strongcoherent
Lung
9 cells · geometry d11_h0sr, node 336
- Lung3
- Upper Aerodigestive2
- Bile Duct1
- Pancreas1
- Ovary1
- Gastric1
Score (log₂)
-0.234
Coherence
0.193
Δ vs cut
+0.027
d3_h1sr#66
strongcoherent
Ovary
12 cells · geometry d3_h1sr, node 66
- Ovary4
- Uterus3
- Lung2
- Bile Duct1
- Urinary Tract1
- Mesothelioma1
Score (log₂)
-0.229
Coherence
0.092
Δ vs cut
+0.023
d9_h1sr#6
strongcoherent
Pancreas
9 cells · geometry d9_h1sr, node 6
- Pancreas4
- Breast1
- Bone1
- Prostate1
- Upper Aerodigestive1
- Ovary1
Score (log₂)
-0.229
Coherence
0.160
Δ vs cut
+0.022
d4_h0sr#206
strongcoherent
Lung
7 cells · geometry d4_h0sr, node 206
- Lung2
- Bile Duct1
- Uterus1
- Pancreas1
- Urinary Tract1
- Ovary1
Score (log₂)
-0.224
Coherence
0.162
Δ vs cut
+0.018
d2_h0sr#1
strongcoherent
Uterus
32 cells · geometry d2_h0sr, node 1
- Uterus5
- Lung5
- Pancreas5
- Liver3
- Urinary Tract3
- Gastric2
- Upper Aerodigestive2
- Bile Duct1
- Central Nervous System1
- Colorectal1
- Bone1
- Mesothelioma1
- Esophagus1
- Soft Tissue1
Score (log₂)
-0.218
Coherence
0.191
Δ vs cut
+0.012
d6_h1sr#18
strongcoherent
Lung
56 cells · geometry d6_h1sr, node 18
- Lung10
- Uterus8
- Pancreas6
- Ovary5
- Esophagus4
- Urinary Tract4
- Gastric3
- Liver3
- Kidney3
- Central Nervous System2
- Colorectal2
- Upper Aerodigestive2
- Breast2
- Bile Duct1
- Thyroid1
Score (log₂)
-0.218
Coherence
0.182
Δ vs cut
+0.011
d5_h0sr#2
strongcoherent
Lung
11 cells · geometry d5_h0sr, node 2
- Lung2
- Breast2
- Mesothelioma1
- Pancreas1
- Esophagus1
- Gastric1
- Ovary1
- Soft Tissue1
- Kidney1
Score (log₂)
-0.217
Coherence
0.160
Δ vs cut
+0.010
d5_h0sr#1
strongcoherent
Pancreas
20 cells · geometry d5_h0sr, node 1
- Pancreas4
- Uterus4
- Liver3
- Upper Aerodigestive2
- Lung2
- Bile Duct1
- Colorectal1
- Urinary Tract1
- Central Nervous System1
- Gastric1
Score (log₂)
-0.215
Coherence
0.164
Δ vs cut
+0.009
d7_h0sr#205
strongcoherent
Lung
17 cells · geometry d7_h0sr, node 205
- Lung6
- Uterus3
- Pancreas2
- Bile Duct1
- Urinary Tract1
- Esophagus1
- Prostate1
- Breast1
- Ovary1
Score (log₂)
-0.214
Coherence
0.170
Δ vs cut
+0.008
d5_h1sr#3
strongcoherent
Lung
25 cells · geometry d5_h1sr, node 3
- Lung6
- Breast6
- Pancreas3
- Upper Aerodigestive3
- Liver2
- Bile Duct1
- Gastric1
- Urinary Tract1
- Mesothelioma1
- Soft Tissue1
Score (log₂)
-0.212
Coherence
0.145
Δ vs cut
+0.005
d6_h0sr#208
strongcoherent
Pancreas
17 cells · geometry d6_h0sr, node 208
- Pancreas5
- Lung3
- Uterus2
- Ovary2
- Bile Duct1
- Upper Aerodigestive1
- Prostate1
- Central Nervous System1
- Gastric1
Score (log₂)
-0.207
Coherence
0.136
Δ vs cut
+0.000

Responder proportion by indication

Fraction of cells within each indication assigned to a flagged responder group.

17 indications

Uterus71.4%15/21
Pancreas60.0%18/30
Urinary Tract50.0%11/22
Gastric46.7%7/15
Ovary40.0%12/30
Lung39.0%32/82
Liver38.9%7/18
Upper Aerodigestive34.6%9/26
Breast33.3%8/24
Kidney33.3%6/18
Esophagus31.6%6/19
Colorectal13.8%4/29
Thyroid10.0%1/10
Central Nervous System8.8%3/34
Bone6.3%1/16
Rhabdoid0.0%0/10
Skin0.0%0/38

Candidate biomarkers — LEADS TO TEST, not validated markers

Framing from the schema: CANDIDATES TO TEST — not validated biomarkers (imputed transfer is weak)

Expression CV-AUC: 0.760
Mutation CV-AUC: 0.447
Cells (responders / background): 148 / 132

Expression

SOS1in CART
low expr → stronger response
RF imp.
0.0165
CV imp.
0.0145 ±0.0036
Nominal p
1.65e-7
Cohen's d
-0.548
MYCLin CART
low expr → stronger response
RF imp.
0.0102
CV imp.
0.0090 ±0.0009
Nominal p
6.97e-6
Cohen's d
-0.583
TSC2
low expr → stronger response
RF imp.
0.0099
CV imp.
0.0073 ±0.0035
Nominal p
0.0026
Cohen's d
-0.311
INSR
low expr → stronger response
RF imp.
0.0092
CV imp.
0.0068 ±0.0026
Nominal p
3.74e-6
Cohen's d
-0.592
CRKL
low expr → stronger response
RF imp.
0.0082
CV imp.
0.0061 ±0.0022
Nominal p
8.56e-4
Cohen's d
-0.357
TAP2
high expr → stronger response
RF imp.
0.0073
CV imp.
0.0070 ±0.0016
Nominal p
1.30e-4
Cohen's d
0.409
KMT2D
low expr → stronger response
RF imp.
0.0072
CV imp.
0.0045 ±0.0014
Nominal p
1.08e-4
Cohen's d
-0.322
ERBB3
low expr → stronger response
RF imp.
0.0061
CV imp.
0.0063 ±0.0023
Nominal p
0.0489
Cohen's d
-0.199
ARID1B
low expr → stronger response
RF imp.
0.0059
CV imp.
0.0068 ±0.0022
Nominal p
3.02e-5
Cohen's d
-0.428
TMEM127
low expr → stronger response
RF imp.
0.0058
CV imp.
0.0064 ±0.0017
Nominal p
0.0052
Cohen's d
-0.291
EP300
low expr → stronger response
RF imp.
0.0058
CV imp.
0.0045 ±0.0018
Nominal p
1.90e-4
Cohen's d
-0.361
CCND1in CART
high expr → stronger response
RF imp.
0.0058
CV imp.
0.0057 ±0.0022
Nominal p
0.0048
Cohen's d
0.423
CD79B
low expr → stronger response
RF imp.
0.0058
CV imp.
0.0047 ±0.0007
Nominal p
4.63e-4
Cohen's d
-0.369
MDC1
high expr → stronger response
RF imp.
0.0056
CV imp.
0.0076 ±0.0019
Nominal p
6.40e-1
Cohen's d
0.087
NPM1
high expr → stronger response
RF imp.
0.0054
CV imp.
0.0042 ±0.0007
Nominal p
0.0022
Cohen's d
0.354

Mutation

EP300in CART
mut present → stronger response
RF imp.
0.0131
CV imp.
0.0124 ±0.0014
Nominal p
0.0118
Risk diff.
0.116
KRAS
mut present → stronger response
RF imp.
0.0130
CV imp.
0.0123 ±0.0009
Nominal p
1.05e-1
Risk diff.
0.091
HLA-A
mut absent → stronger response
RF imp.
0.0121
CV imp.
0.0114 ±0.0041
Nominal p
1.05e-1
Risk diff.
-0.061
PIK3CA
mut absent → stronger response
RF imp.
0.0091
CV imp.
0.0092 ±0.0019
Nominal p
3.75e-1
Risk diff.
-0.045
TP53
mut present → stronger response
RF imp.
0.0086
CV imp.
0.0091 ±0.0006
Nominal p
6.76e-1
Risk diff.
0.028
SETD2
mut absent → stronger response
RF imp.
0.0085
CV imp.
0.0075 ±0.0022
Nominal p
2.10e-1
Risk diff.
-0.046
ARID1A
mut absent → stronger response
RF imp.
0.0082
CV imp.
0.0086 ±0.0021
Nominal p
2.57e-1
Risk diff.
-0.062
ERCC3
mut present → stronger response
RF imp.
0.0081
CV imp.
0.0075 ±0.0024
Nominal p
7.54e-1
Risk diff.
0.010
KDM6A
mut present → stronger response
RF imp.
0.0080
CV imp.
0.0077 ±0.0018
Nominal p
4.44e-1
Risk diff.
0.031
ERCC5
mut absent → stronger response
RF imp.
0.0079
CV imp.
0.0087 ±0.0022
Nominal p
1.23e-1
Risk diff.
-0.052
MDC1
mut absent → stronger response
RF imp.
0.0070
CV imp.
0.0075 ±0.0020
Nominal p
1.95e-1
Risk diff.
-0.045
PRKD1
mut present → stronger response
RF imp.
0.0070
CV imp.
0.0058 ±0.0016
Nominal p
2.09e-1
Risk diff.
0.036
IRS2
mut present → stronger response
RF imp.
0.0070
CV imp.
0.0066 ±0.0011
Nominal p
1.00e+0
Risk diff.
0.002
SMAD4
mut absent → stronger response
RF imp.
0.0069
CV imp.
0.0075 ±0.0014
Nominal p
8.47e-1
Risk diff.
-0.012
CDKN2A
mut present → stronger response
RF imp.
0.0063
CV imp.
0.0065 ±0.0009
Nominal p
7.46e-1
Risk diff.
0.017