AILDRvN

mean_test_score [0.91956781 0.91956781 0.91966308 0.91968155 0.9193803 0.9193803

0.9193803 0.9193803 0.91897941 0.91897941 0.91897941 0.91897941

0.91885185 0.91885185 0.91885185 0.91885185 0.92259467 0.92259467

0.92253753 0.92301055 0.92257828 0.92257828 0.92257828 0.92257828

0.92190446 0.92190446 0.92190446 0.92190446 0.92075675 0.92075675

0.92075675 0.92075675 0.92386841 0.92386841 0.92390364 0.92440891

0.92331699 0.92331699 0.92331699 0.92331699 0.92200092 0.92200092

0.92200092 0.92200092 0.92077944 0.92077944 0.92077944 0.92077944

0.92639298 0.92639298 0.9254977 0.92548765 0.92476544 0.92476544

0.92476544 0.92476544 0.92281288 0.92281288 0.92281288 0.92281288

0.92104742 0.92104742 0.92104742 0.92104742 0.92686167 0.92686167

0.92727247 0.92667157 0.92450574 0.92450574 0.92450574 0.92450574

0.92158154 0.92158154 0.92158154 0.92158154 0.92070723 0.92070723

0.92070723 0.92070723]

-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-

Best model: {'criterion': 'gini', 'max_depth': 10, 'max_features': 'sqrt', 'min_samples_leaf': 3, 'min_samples_split': 7, 'n_estimators': 100}

---------------------------------------------------------------------------------------------------

Stratified CV results

MET AUC MCC F1 PRE REC SPE

AVG 0.93 0.58 0.94 0.95 0.93 0.69

STD 0.003 0.014 0.002 0.002 0.003 0.013

Number of act mutations in the train set: 896

Number of deact mutations in the train set: 145

########################

Feature Importance

9 bpsh_0 0.073615

4 allHomologs_0 0.060382

6 specParalogs_0 0.059490

8 bpso_0 0.055051

7 orthologs_0 0.050899

10 D_A_0_pfam 0.046217

0 hmmScoreWT 0.026058

1 hmmScoreMUT 0.025737

5 exclParalogs_0 0.024173

3 p_0_pfam 0.024113

11 D_D_0_pfam 0.022070

2 p_0 0.020953

12 D_E_0_pfam 0.018014

########################

activatingresistance results ( 14 )

REC: 0.929

########################

########################

########################

P46734/MAP2K3/A84T 0.208 A

P11309/PIM1/S97N 0.362 A

########################

Q00535/CDK5/F82I 0.827 TBD

Q02750/MAP2K1/V211D 0.849 TBD

########################

O96017/CHEK2/K373E 0.827 Inconclusive

P06493/CDK1/V124G 0.825 Inconclusive

P46734/MAP2K3/R94L 0.675 Inconclusive

P46734/MAP2K3/R96W 0.767 Inconclusive

P46734/MAP2K3/L215W 0.859 Inconclusive

P46734/MAP2K3/T222M 0.949 Inconclusive

P11309/PIM1/Q127E 0.468 Inconclusive

Q06418/TYRO3/V669L 0.539 Inconclusive

Q13470/TNK1/A299D 0.231 Inconclusive

########################

P00533/EGFR/T790M 0.673 TBDincreaseresistance

########################

REC: neutral 0.021

########################

REC: loss 0.0

########################

REC: decrease 0.0

ALRvN

mean_test_score [0.9477964 0.9477964 0.9478927 0.94810235 0.94781173 0.94781173

0.94781173 0.94781173 0.94676888 0.94676888 0.94676888 0.94676888

0.94538777 0.94538777 0.94538777 0.94538777 0.95039329 0.95039329

0.95052809 0.95051241 0.94984862 0.94984862 0.94984862 0.94984862

0.94870221 0.94870221 0.94870221 0.94870221 0.94753503 0.94753503

0.94753503 0.94753503 0.95230431 0.95230431 0.95275266 0.95231741

0.95122387 0.95122387 0.95122387 0.95122387 0.94941153 0.94941153

0.94941153 0.94941153 0.94787348 0.94787348 0.94787348 0.94787348

0.95536378 0.95536378 0.95500277 0.95494464 0.95225199 0.95225199

0.95225199 0.95225199 0.95049995 0.95049995 0.95049995 0.95049995

0.94842185 0.94842185 0.94842185 0.94842185 0.9557923 0.9557923

0.95586073 0.95579912 0.95266852 0.95266852 0.95266852 0.95266852

0.95020988 0.95020988 0.95020988 0.95020988 0.94795713 0.94795713

0.94795713 0.94795713]

-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-

Best model: {'criterion': 'gini', 'max_depth': 10, 'max_features': 'sqrt', 'min_samples_leaf': 3, 'min_samples_split': 7, 'n_estimators': 100}

---------------------------------------------------------------------------------------------------

Stratified CV results

MET AUC MCC F1 PRE REC SPE

AVG 0.96 0.71 0.94 0.95 0.93 0.79

STD 0.001 0.013 0.004 0.003 0.006 0.011

Number of act mutations in the train set: 557

Number of deact mutations in the train set: 145

########################

Feature Importance

4 allHomologs_0 0.070722

6 specParalogs_0 0.067530

10 D_A_0_pfam 0.057069

9 bpsh_0 0.054367

8 bpso_0 0.050829

0 hmmScoreWT 0.045706

7 orthologs_0 0.040066

5 exclParalogs_0 0.027924

1 hmmScoreMUT 0.027029

11 D_D_0_pfam 0.023914

2 ATPcount 0.019172

12 D_E_0_pfam 0.018851

3 p_0_pfam 0.016056

########################

activatingresistance results ( 14 )

REC: 0.857

########################

########################

########################

P46734/MAP2K3/A84T 0.196 A

P11309/PIM1/S97N 0.134 A

########################

Q00535/CDK5/F82I 0.87 TBD

Q02750/MAP2K1/V211D 0.766 TBD

########################

O96017/CHEK2/K373E 0.694 Inconclusive

P06493/CDK1/V124G 0.747 Inconclusive

P46734/MAP2K3/R94L 0.526 Inconclusive

P46734/MAP2K3/R96W 0.73 Inconclusive

P46734/MAP2K3/L215W 0.78 Inconclusive

P46734/MAP2K3/T222M 0.927 Inconclusive

P11309/PIM1/Q127E 0.404 Inconclusive

Q06418/TYRO3/V669L 0.409 Inconclusive

Q13470/TNK1/A299D 0.089 Inconclusive

########################

P00533/EGFR/T790M 0.643 TBDincreaseresistance

########################

REC: neutral 0.014

########################

REC: loss 0.0

########################

REC: decrease 0.227

AILDvN

mean_test_score [0.92923828 0.92923828 0.92938135 0.92916168 0.92914241 0.92914241

0.92914241 0.92914241 0.92922968 0.92922968 0.92922968 0.92922968

0.92861208 0.92861208 0.92861208 0.92861208 0.93138976 0.93138976

0.93162633 0.93162454 0.93147471 0.93147471 0.93147471 0.93147471

0.93119222 0.93119222 0.93119222 0.93119222 0.93030865 0.93030865

0.93030865 0.93030865 0.93226501 0.93226501 0.93183152 0.93238869

0.93214959 0.93214959 0.93214959 0.93214959 0.93107106 0.93107106

0.93107106 0.93107106 0.92999661 0.92999661 0.92999661 0.92999661

0.933198 0.933198 0.93294685 0.93315176 0.93168673 0.93168673

0.93168673 0.93168673 0.9312616 0.9312616 0.9312616 0.9312616

0.92974507 0.92974507 0.92974507 0.92974507 0.93380517 0.93380517

0.93353104 0.93477613 0.93260414 0.93260414 0.93260414 0.93260414

0.93060699 0.93060699 0.93060699 0.93060699 0.92904229 0.92904229

0.92904229 0.92904229]

-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-

Best model: {'criterion': 'gini', 'max_depth': 10, 'max_features': 'sqrt', 'min_samples_leaf': 3, 'min_samples_split': 10, 'n_estimators': 100}

---------------------------------------------------------------------------------------------------

Stratified CV results

MET AUC MCC F1 PRE REC SPE

AVG 0.93 0.58 0.93 0.95 0.91 0.71

STD 0.002 0.016 0.002 0.003 0.003 0.018

Number of act mutations in the train set: 824

Number of deact mutations in the train set: 145

########################

Feature Importance

9 bpsh_0 0.062885

4 allHomologs_0 0.062547

7 orthologs_0 0.056221

6 specParalogs_0 0.054905

8 bpso_0 0.048884

10 D_A_0_pfam 0.047080

0 hmmScoreWT 0.034161

2 p_0 0.029840

5 exclParalogs_0 0.027146

1 hmmScoreMUT 0.026561

12 D_E_0_pfam 0.026076

11 D_D_0_pfam 0.024842

3 p_0_pfam 0.024293

########################

activatingresistance results ( 14 )

REC: 0.786

########################

########################

########################

P46734/MAP2K3/A84T 0.248 A

P11309/PIM1/S97N 0.341 A

########################

Q00535/CDK5/F82I 0.767 TBD

Q02750/MAP2K1/V211D 0.859 TBD

########################

O96017/CHEK2/K373E 0.78 Inconclusive

P06493/CDK1/V124G 0.831 Inconclusive

P46734/MAP2K3/R94L 0.603 Inconclusive

P46734/MAP2K3/R96W 0.726 Inconclusive

P46734/MAP2K3/L215W 0.776 Inconclusive

P46734/MAP2K3/T222M 0.908 Inconclusive

P11309/PIM1/Q127E 0.415 Inconclusive

Q06418/TYRO3/V669L 0.544 Inconclusive

Q13470/TNK1/A299D 0.166 Inconclusive

########################

P00533/EGFR/T790M 0.444 TBDincreaseresistance

########################

REC: neutral 0.021

########################

REC: loss 0.0

########################

REC: decrease 0.0

ALvN

mean_test_score [0.96340804 0.96340804 0.96346566 0.96341849 0.96298036 0.96298036

0.96298036 0.96298036 0.96248186 0.96248186 0.96248186 0.96248186

0.96187787 0.96187787 0.96187787 0.96187787 0.9649668 0.9649668

0.96507434 0.9648341 0.96461476 0.96461476 0.96461476 0.96461476

0.96395797 0.96395797 0.96395797 0.96395797 0.96292549 0.96292549

0.96292549 0.96292549 0.96561876 0.96561876 0.96522161 0.96484398

0.96425595 0.96425595 0.96425595 0.96425595 0.96343938 0.96343938

0.96343938 0.96343938 0.96235629 0.96235629 0.96235629 0.96235629

0.96701085 0.96701085 0.96669015 0.96612221 0.96481001 0.96481001

0.96481001 0.96481001 0.963681 0.963681 0.963681 0.963681

0.9624527 0.9624527 0.9624527 0.9624527 0.96652049 0.96652049

0.96670392 0.96643246 0.963924 0.963924 0.963924 0.963924

0.9629721 0.9629721 0.9629721 0.9629721 0.96215828 0.96215828

0.96215828 0.96215828]

-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-

Best model: {'criterion': 'gini', 'max_depth': 7, 'max_features': 'sqrt', 'min_samples_leaf': 3, 'min_samples_split': 3, 'n_estimators': 100}

---------------------------------------------------------------------------------------------------

Stratified CV results

MET AUC MCC F1 PRE REC SPE

AVG 0.97 0.74 0.94 0.95 0.92 0.85

STD 0.002 0.006 0.002 0.002 0.004 0.007

Number of act mutations in the train set: 485

Number of deact mutations in the train set: 145

########################

Feature Importance

3 allHomologs_0 0.072653

9 D_A_0_pfam 0.065578

8 bpsh_0 0.062907

7 bpso_0 0.053962

5 specParalogs_0 0.050951

0 hmmScoreWT 0.041643

6 orthologs_0 0.041546

10 D_D_0_pfam 0.033036

4 exclParalogs_0 0.028791

2 p_0_pfam 0.025804

11 D_E_0_pfam 0.021581

13 D_N_0_pfam 0.017971

1 hmmScoreMUT 0.016324

12 D_K_0_pfam 0.016286

########################

activatingresistance results ( 14 )

REC: 0.714

########################

########################

########################

P46734/MAP2K3/A84T 0.144 A

P11309/PIM1/S97N 0.124 A

########################

Q00535/CDK5/F82I 0.579 TBD

Q02750/MAP2K1/V211D 0.688 TBD

########################

O96017/CHEK2/K373E 0.658 Inconclusive

P06493/CDK1/V124G 0.652 Inconclusive

P46734/MAP2K3/R94L 0.419 Inconclusive

P46734/MAP2K3/R96W 0.609 Inconclusive

P46734/MAP2K3/L215W 0.641 Inconclusive

P46734/MAP2K3/T222M 0.922 Inconclusive

P11309/PIM1/Q127E 0.236 Inconclusive

Q06418/TYRO3/V669L 0.348 Inconclusive

Q13470/TNK1/A299D 0.076 Inconclusive

########################

P00533/EGFR/T790M 0.386 TBDincreaseresistance

########################

REC: neutral 0.007

########################

REC: loss 0.0

########################

REC: decrease 0.281

AIvNLD

mean_test_score [0.83431435 0.83431435 0.83480578 0.8346581 0.83368309 0.83368309

0.83368309 0.83368309 0.83363759 0.83363759 0.83363759 0.83363759

0.83147286 0.83147286 0.83147286 0.83147286 0.84172499 0.84172499

0.84212377 0.84249152 0.84210391 0.84210391 0.84210391 0.84210391

0.84260218 0.84260218 0.84260218 0.84260218 0.83973443 0.83973443

0.83973443 0.83973443 0.84854244 0.84854244 0.84933627 0.84880967

0.84987797 0.84987797 0.84987797 0.84987797 0.84674382 0.84674382

0.84674382 0.84674382 0.84417928 0.84417928 0.84417928 0.84417928

0.85249504 0.85249504 0.85472202 0.85565856 0.85331989 0.85331989

0.85331989 0.85331989 0.85499359 0.85499359 0.85499359 0.85499359

0.85116861 0.85116861 0.85116861 0.85116861 0.86169728 0.86169728

0.86351431 0.86337966 0.85889427 0.85889427 0.85889427 0.85889427

0.8563893 0.8563893 0.8563893 0.8563893 0.85057665 0.85057665

0.85057665 0.85057665]

-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-

Best model: {'criterion': 'gini', 'max_depth': 10, 'max_features': 'sqrt', 'min_samples_leaf': 3, 'min_samples_split': 7, 'n_estimators': 100}

---------------------------------------------------------------------------------------------------

Stratified CV results

MET AUC MCC F1 PRE REC SPE

AVG 0.86 0.48 0.56 0.65 0.5 0.93

STD 0.006 0.02 0.018 0.02 0.019 0.005

Number of act mutations in the train set: 179

Number of deact mutations in the train set: 790

########################

Feature Importance

1 hmmScoreMUT 0.034270

0 hmmScoreWT 0.031732

2 Phosphomimic 0.027003

6 exclParalogs_1 0.019809

12 D_A_0_pfam 0.019140

13 D_D_0_pfam 0.019077

8 allHomologs_2 0.016757

5 allHomologs_1 0.016644

10 specParalogs_2 0.016470

7 bpso_1 0.016447

4 bpso_0 0.016252

9 exclParalogs_2 0.015874

3 specParalogs_0 0.015692

11 orthologs_2 0.015188

########################

activatingresistance results ( 14 )

REC: 0.929

########################

########################

########################

P46734/MAP2K3/A84T 0.383 A

P11309/PIM1/S97N 0.299 A

########################

Q00535/CDK5/F82I 0.394 TBD

Q02750/MAP2K1/V211D 0.391 TBD

########################

O96017/CHEK2/K373E 0.584 Inconclusive

P06493/CDK1/V124G 0.385 Inconclusive

P46734/MAP2K3/R94L 0.522 Inconclusive

P46734/MAP2K3/R96W 0.31 Inconclusive

P46734/MAP2K3/L215W 0.323 Inconclusive

P46734/MAP2K3/T222M 0.31 Inconclusive

P11309/PIM1/Q127E 0.477 Inconclusive

Q06418/TYRO3/V669L 0.508 Inconclusive

Q13470/TNK1/A299D 0.497 Inconclusive

########################

P00533/EGFR/T790M 0.359 TBDincreaseresistance

########################

REC: neutral 0.007

########################

REC: loss 0.993

########################

REC: decrease 0.971

AIvLD

mean_test_score [0.88115625 0.88115625 0.88126825 0.88110902 0.88049564 0.88049564

0.88049564 0.88049564 0.87929954 0.87929954 0.87929954 0.87929954

0.87760025 0.87760025 0.87760025 0.87760025 0.8886003 0.8886003

0.88916448 0.88946837 0.88778644 0.88778644 0.88778644 0.88778644

0.88555501 0.88555501 0.88555501 0.88555501 0.88296792 0.88296792

0.88296792 0.88296792 0.89173677 0.89173677 0.89144576 0.89260152

0.89110043 0.89110043 0.89110043 0.89110043 0.88893605 0.88893605

0.88893605 0.88893605 0.88655656 0.88655656 0.88655656 0.88655656

0.89703569 0.89703569 0.89646139 0.8971227 0.89398296 0.89398296

0.89398296 0.89398296 0.8933659 0.8933659 0.8933659 0.8933659

0.88978168 0.88978168 0.88978168 0.88978168 0.89947135 0.89947135

0.89896487 0.89862008 0.89518665 0.89518665 0.89518665 0.89518665

0.89414594 0.89414594 0.89414594 0.89414594 0.89057022 0.89057022

0.89057022 0.89057022]

-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-

Best model: {'criterion': 'gini', 'max_depth': 10, 'max_features': 'sqrt', 'min_samples_leaf': 3, 'min_samples_split': 3, 'n_estimators': 100}

---------------------------------------------------------------------------------------------------

Stratified CV results

MET AUC MCC F1 PRE REC SPE

AVG 0.9 0.57 0.66 0.64 0.7 0.89

STD 0.004 0.013 0.009 0.012 0.013 0.005

Number of act mutations in the train set: 179

Number of deact mutations in the train set: 645

########################

Feature Importance

1 hmmScoreMUT 0.041080

11 D_A_0_pfam 0.033575

0 hmmScoreWT 0.029653

12 D_D_0_pfam 0.024773

4 allHomologs_0 0.023197

7 bpsh_0 0.018998

3 A_MUT 0.018743

9 exclParalogs_2 0.018424

8 bpso_1 0.018358

6 bpso_0 0.018035

5 orthologs_0 0.017763

2 Phosphomimic 0.017499

15 D_S_0_pfam 0.017411

13 D_K_0_pfam 0.017018

10 orthologs_2 0.015234

14 D_N_0_pfam 0.015223

########################

activatingresistance results ( 14 )

REC: 0.929

########################

########################

########################

P46734/MAP2K3/A84T 0.575 A

P11309/PIM1/S97N 0.527 A

########################

Q00535/CDK5/F82I 0.555 TBD

Q02750/MAP2K1/V211D 0.475 TBD

########################

O96017/CHEK2/K373E 0.574 Inconclusive

P06493/CDK1/V124G 0.35 Inconclusive

P46734/MAP2K3/R94L 0.451 Inconclusive

P46734/MAP2K3/R96W 0.416 Inconclusive

P46734/MAP2K3/L215W 0.386 Inconclusive

P46734/MAP2K3/T222M 0.249 Inconclusive

P11309/PIM1/Q127E 0.607 Inconclusive

Q06418/TYRO3/V669L 0.678 Inconclusive

Q13470/TNK1/A299D 0.653 Inconclusive

########################

P00533/EGFR/T790M 0.467 TBDincreaseresistance

########################

REC: neutral 0.848

########################

REC: loss 0.988

########################

REC: decrease 0.913

AvNL

mean_test_score [0.89107305 0.89107305 0.89083165 0.89193116 0.88995548 0.88995548

0.88995548 0.88995548 0.89060255 0.89060255 0.89060255 0.89060255

0.88721053 0.88721053 0.88721053 0.88721053 0.90222606 0.90222606

0.90249663 0.90231762 0.89913445 0.89913445 0.89913445 0.89913445

0.89643112 0.89643112 0.89643112 0.89643112 0.89454489 0.89454489

0.89454489 0.89454489 0.90540007 0.90540007 0.90662547 0.90612715

0.901169 0.901169 0.901169 0.901169 0.90020861 0.90020861

0.90020861 0.90020861 0.89518953 0.89518953 0.89518953 0.89518953

0.91226903 0.91226903 0.91265694 0.9141741 0.90946605 0.90946605

0.90946605 0.90946605 0.90419543 0.90419543 0.90419543 0.90419543

0.89743963 0.89743963 0.89743963 0.89743963 0.92152694 0.92152694

0.9201965 0.91847232 0.91070515 0.91070515 0.91070515 0.91070515

0.90555874 0.90555874 0.90555874 0.90555874 0.89546296 0.89546296

0.89546296 0.89546296]

-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-

Best model: {'criterion': 'gini', 'max_depth': 10, 'max_features': 'sqrt', 'min_samples_leaf': 3, 'min_samples_split': 3, 'n_estimators': 100}

---------------------------------------------------------------------------------------------------

Stratified CV results

MET AUC MCC F1 PRE REC SPE

AVG 0.92 0.6 0.6 0.87 0.48 0.99

STD 0.006 0.013 0.018 0.025 0.026 0.002

Number of act mutations in the train set: 82

Number of deact mutations in the train set: 548

########################

Feature Importance

2 Phosphomimic 0.034578

1 hmmScoreMUT 0.030500

0 hmmScoreWT 0.028897

13 D_N_0_pfam 0.026611

8 bpso_0 0.023997

12 D_D_0_pfam 0.022720

5 A_MUT 0.020483

14 D_H_2_pfam 0.018489

3 ChargesMUT 0.018238

6 allHomologs_0 0.016856

10 specParalogs_1 0.016770

7 orthologs_0 0.016407

9 bpsh_0 0.016366

4 ChargesDiff 0.016136

11 A_Q_0_pfam 0.015469

########################

activatingresistance results ( 14 )

REC: 0.786

########################

########################

########################

P46734/MAP2K3/A84T 0.25 A

P11309/PIM1/S97N 0.154 A

########################

Q00535/CDK5/F82I 0.49 TBD

Q02750/MAP2K1/V211D 0.394 TBD

########################

O96017/CHEK2/K373E 0.589 Inconclusive

P06493/CDK1/V124G 0.25 Inconclusive

P46734/MAP2K3/R94L 0.414 Inconclusive

P46734/MAP2K3/R96W 0.267 Inconclusive

P46734/MAP2K3/L215W 0.277 Inconclusive

P46734/MAP2K3/T222M 0.322 Inconclusive

P11309/PIM1/Q127E 0.25 Inconclusive

Q06418/TYRO3/V669L 0.372 Inconclusive

Q13470/TNK1/A299D 0.307 Inconclusive

########################

P00533/EGFR/T790M 0.259 TBDincreaseresistance

########################

REC: neutral 0.0

########################

REC: loss 0.988

########################

REC: decrease 0.959

AvL

mean_test_score [0.94090761 0.94090761 0.94093538 0.94057961 0.93973501 0.93973501

0.93973501 0.93973501 0.94040147 0.94040147 0.94040147 0.94040147

0.93907283 0.93907283 0.93907283 0.93907283 0.94781131 0.94781131

0.9476593 0.94734553 0.94645541 0.94645541 0.94644152 0.94645541

0.94596502 0.94596502 0.94596502 0.94596502 0.94378023 0.94378023

0.94378023 0.94378023 0.95082292 0.95082292 0.95122112 0.9505747

0.94916417 0.94916417 0.94916417 0.94916417 0.94715701 0.94715701

0.94715701 0.94715701 0.94581784 0.94581784 0.94581784 0.94581784

0.95328112 0.95328112 0.95264613 0.95382766 0.95050368 0.95050368

0.95050368 0.95050368 0.95010319 0.95010319 0.95010319 0.95010319

0.94729438 0.94729438 0.94729438 0.94729438 0.95429984 0.95429984

0.95380996 0.95328942 0.95242924 0.95242924 0.95242924 0.95242924

0.9509223 0.9509223 0.9509223 0.9509223 0.9472832 0.9472832

0.9472832 0.9472832 ]

-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-

Best model: {'criterion': 'gini', 'max_depth': 10, 'max_features': 'sqrt', 'min_samples_leaf': 3, 'min_samples_split': 3, 'n_estimators': 100}

---------------------------------------------------------------------------------------------------

Stratified CV results

MET AUC MCC F1 PRE REC SPE

AVG 0.95 0.72 0.76 0.75 0.79 0.94

STD 0.004 0.015 0.013 0.012 0.022 0.005

Number of act mutations in the train set: 82

Number of deact mutations in the train set: 403

########################

Feature Importance

8 D_D_0_pfam 0.044251

0 hmmScoreWT 0.041224

3 A_MUT 0.037459

9 D_N_0_pfam 0.035469

1 hmmScoreMUT 0.034858

7 D_A_0_pfam 0.034596

4 allHomologs_0 0.022498

11 D_Y_0_pfam 0.018514

6 bpsh_0 0.017176

2 ATPcount 0.017097

5 orthologs_0 0.016419

10 D_R_0_pfam 0.015472

########################

activatingresistance results ( 14 )

REC: 0.929

########################

########################

########################

P46734/MAP2K3/A84T 0.647 A

P11309/PIM1/S97N 0.692 A

########################

Q00535/CDK5/F82I 0.431 TBD

Q02750/MAP2K1/V211D 0.41 TBD

########################

O96017/CHEK2/K373E 0.615 Inconclusive

P06493/CDK1/V124G 0.305 Inconclusive

P46734/MAP2K3/R94L 0.565 Inconclusive

P46734/MAP2K3/R96W 0.37 Inconclusive

P46734/MAP2K3/L215W 0.391 Inconclusive

P46734/MAP2K3/T222M 0.363 Inconclusive

P11309/PIM1/Q127E 0.613 Inconclusive

Q06418/TYRO3/V669L 0.599 Inconclusive

Q13470/TNK1/A299D 0.804 Inconclusive

########################

P00533/EGFR/T790M 0.484 TBDincreaseresistance

########################

REC: neutral 0.828

########################

REC: loss 0.973

########################

REC: decrease 0.719

LDvNAI

mean_test_score [0.89548479 0.89548479 0.89544982 0.8955005 0.89490752 0.89490752

0.89490752 0.89490752 0.89480325 0.89480325 0.89480325 0.89480325

0.89432119 0.89432119 0.89432119 0.89432119 0.90360588 0.90360588

0.90334264 0.90330973 0.90257699 0.90257699 0.90257699 0.90257699

0.90167184 0.90167184 0.90167184 0.90167184 0.9007252 0.9007252

0.9007252 0.9007252 0.90907107 0.90907107 0.90910316 0.90891549

0.90783222 0.90783222 0.90783222 0.90783222 0.90706136 0.90706136

0.90706136 0.90706136 0.90471771 0.90471771 0.90471771 0.90471771

0.91421389 0.91421389 0.91380363 0.91409111 0.91161505 0.91161505

0.91161505 0.91161505 0.91110447 0.91110447 0.91110447 0.91110447

0.9073406 0.9073406 0.9073406 0.9073406 0.91674555 0.91674555

0.91708769 0.91704166 0.91444079 0.91444079 0.91444079 0.91444079

0.91248065 0.91248065 0.91248065 0.91248065 0.90864336 0.90864336

0.90864336 0.90864336]

-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-

Best model: {'criterion': 'gini', 'max_depth': 10, 'max_features': 'sqrt', 'min_samples_leaf': 3, 'min_samples_split': 7, 'n_estimators': 100}

---------------------------------------------------------------------------------------------------

Stratified CV results

MET AUC MCC F1 PRE REC SPE

AVG 0.92 0.65 0.87 0.9 0.85 0.82

STD 0.002 0.007 0.002 0.003 0.003 0.006

Number of act mutations in the train set: 645

Number of deact mutations in the train set: 324

########################

Feature Importance

4 allHomologs_0 0.049373

12 D_A_0_pfam 0.047473

1 hmmScoreMUT 0.041623

9 bpsh_0 0.037458

0 hmmScoreWT 0.037153

8 bpso_0 0.029228

7 orthologs_0 0.025681

5 exclParalogs_0 0.024681

14 D_E_0_pfam 0.022675

3 A_MUT 0.021289

13 D_D_0_pfam 0.019548

11 bpsh_2 0.018916

6 specParalogs_0 0.018672

2 ATPcount 0.016950

15 D_G_0_pfam 0.016069

10 orthologs_2 0.015460

########################

activatingresistance results ( 14 )

REC: 0.071

########################

########################

########################

P46734/MAP2K3/A84T 0.206 A

P11309/PIM1/S97N 0.42 A

########################

Q00535/CDK5/F82I 0.491 TBD

Q02750/MAP2K1/V211D 0.577 TBD

########################

O96017/CHEK2/K373E 0.381 Inconclusive

P06493/CDK1/V124G 0.552 Inconclusive

P46734/MAP2K3/R94L 0.404 Inconclusive

P46734/MAP2K3/R96W 0.556 Inconclusive

P46734/MAP2K3/L215W 0.583 Inconclusive

P46734/MAP2K3/T222M 0.71 Inconclusive

P11309/PIM1/Q127E 0.268 Inconclusive

Q06418/TYRO3/V669L 0.311 Inconclusive

Q13470/TNK1/A299D 0.095 Inconclusive

########################

P00533/EGFR/T790M 0.367 TBDincreaseresistance

########################

REC: neutral 0.014

########################

REC: loss 0.0

########################

REC: decrease 0.0

LvNA

mean_test_score [0.95565972 0.95565972 0.95559493 0.95545276 0.9549656 0.9549656

0.9549656 0.9549656 0.95429823 0.95429823 0.95429823 0.95429823

0.95347474 0.95347474 0.95347474 0.95347474 0.9604525 0.9604525

0.96043097 0.96058185 0.96004447 0.96004447 0.96004447 0.96004447

0.95928099 0.95928099 0.95928099 0.95928099 0.95845491 0.95845491

0.95845491 0.95845491 0.96445264 0.96445264 0.9638981 0.96380418

0.96262376 0.96262376 0.96262376 0.96262376 0.96218312 0.96218312

0.96218312 0.96218312 0.96018119 0.96018119 0.96018119 0.96018119

0.96624132 0.96624132 0.96681633 0.96598502 0.96506525 0.96506525

0.96506525 0.96506525 0.96370462 0.96370462 0.96370462 0.96370462

0.96166203 0.96166203 0.96166203 0.96166203 0.96738771 0.96738771

0.96729457 0.96726979 0.96578307 0.96578307 0.96578307 0.96578307

0.96510134 0.96510134 0.96510134 0.96510134 0.96207377 0.96207377

0.96207377 0.96207377]

-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-

Best model: {'criterion': 'gini', 'max_depth': 10, 'max_features': 'sqrt', 'min_samples_leaf': 3, 'min_samples_split': 3, 'n_estimators': 100}

---------------------------------------------------------------------------------------------------

Stratified CV results

MET AUC MCC F1 PRE REC SPE

AVG 0.97 0.8 0.92 0.95 0.9 0.92

STD 0.001 0.008 0.003 0.005 0.006 0.009

Number of act mutations in the train set: 403

Number of deact mutations in the train set: 227

########################

Feature Importance

10 D_A_0_pfam 0.068926

9 bpsh_0 0.063396

4 allHomologs_0 0.046908

0 hmmScoreWT 0.040181

8 bpso_0 0.034849

15 D_H_2_pfam 0.029662

1 hmmScoreMUT 0.029640

11 D_D_0_pfam 0.028939

7 orthologs_0 0.028713

14 D_N_0_pfam 0.026793

3 A_MUT 0.026346

5 exclParalogs_0 0.019487

2 ATPcount 0.019319

12 D_E_0_pfam 0.019217

6 specParalogs_0 0.016026

13 D_K_0_pfam 0.015998

########################

activatingresistance results ( 14 )

REC: 0.071

########################

########################

########################

P46734/MAP2K3/A84T 0.127 A

P11309/PIM1/S97N 0.092 A

########################

Q00535/CDK5/F82I 0.451 TBD

Q02750/MAP2K1/V211D 0.492 TBD

########################

O96017/CHEK2/K373E 0.336 Inconclusive

P06493/CDK1/V124G 0.567 Inconclusive

P46734/MAP2K3/R94L 0.297 Inconclusive

P46734/MAP2K3/R96W 0.528 Inconclusive

P46734/MAP2K3/L215W 0.578 Inconclusive

P46734/MAP2K3/T222M 0.619 Inconclusive

P11309/PIM1/Q127E 0.112 Inconclusive

Q06418/TYRO3/V669L 0.227 Inconclusive

Q13470/TNK1/A299D 0.048 Inconclusive

########################

P00533/EGFR/T790M 0.299 TBDincreaseresistance

########################

REC: neutral 0.007

########################

REC: loss 0.0

########################

REC: decrease 0.517

LvNRvN

mean_test_score [0.97676004 0.97676004 0.97673631 0.9767694 0.97619746 0.97619746

0.97619746 0.97619746 0.97595707 0.97595707 0.97595707 0.97595707

0.97509852 0.97509852 0.97509852 0.97509852 0.97776907 0.97776907

0.97760998 0.97775846 0.9769305 0.9769305 0.9769305 0.9769305

0.97687368 0.97687368 0.97687368 0.97687368 0.97684536 0.97684536

0.97684536 0.97684536 0.97887026 0.97887026 0.97895992 0.97908717

0.9788589 0.9788589 0.9788589 0.9788589 0.97798239 0.97798239

0.97798239 0.97798239 0.97757865 0.97757865 0.97757865 0.97757865

0.97951666 0.97951666 0.97958634 0.97956261 0.97905985 0.97905985

0.97905985 0.97905985 0.9785652 0.9785652 0.9785652 0.9785652

0.97728344 0.97728344 0.97728344 0.97728344 0.98022421 0.98022421

0.97977652 0.97968586 0.97900713 0.97900713 0.97900713 0.97900713

0.97872253 0.97872253 0.97872253 0.97872253 0.97758065 0.97758065

0.97758065 0.97758065]

-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-

Best model: {'criterion': 'gini', 'max_depth': 10, 'max_features': 'sqrt', 'min_samples_leaf': 3, 'min_samples_split': 3, 'n_estimators': 100}

---------------------------------------------------------------------------------------------------

Stratified CV results

MET AUC MCC F1 PRE REC SPE

AVG 0.98 0.84 0.94 0.97 0.91 0.95

STD 0.002 0.009 0.004 0.004 0.005 0.008

Number of act mutations in the train set: 403

Number of deact mutations in the train set: 217

########################

Feature Importance

11 D_A_0_pfam 0.073965

4 allHomologs_0 0.068187

0 hmmScoreWT 0.050964

13 D_E_0_pfam 0.044627

8 bpso_0 0.039696

12 D_D_0_pfam 0.034018

9 bpsh_0 0.033750

17 D_N_0_pfam 0.033172

6 specParalogs_0 0.026463

1 hmmScoreMUT 0.024705

2 p_0_pfam 0.021540

3 A_MUT 0.020083

7 orthologs_0 0.019930

10 D_V_-2_pfam 0.018599

16 D_K_0_pfam 0.017562

5 exclParalogs_0 0.017438

18 D_S_0_pfam 0.015934

15 D_I_0_pfam 0.015661

14 D_G_0_pfam 0.015302

########################

activatingresistance results ( 14 )

REC: 0.071

########################

########################

########################

P46734/MAP2K3/A84T 0.099 A

P11309/PIM1/S97N 0.072 A

########################

Q00535/CDK5/F82I 0.377 TBD

Q02750/MAP2K1/V211D 0.64 TBD

########################

O96017/CHEK2/K373E 0.425 Inconclusive

P06493/CDK1/V124G 0.537 Inconclusive

P46734/MAP2K3/R94L 0.282 Inconclusive

P46734/MAP2K3/R96W 0.547 Inconclusive

P46734/MAP2K3/L215W 0.476 Inconclusive

P46734/MAP2K3/T222M 0.879 Inconclusive

P11309/PIM1/Q127E 0.182 Inconclusive

Q06418/TYRO3/V669L 0.218 Inconclusive

Q13470/TNK1/A299D 0.061 Inconclusive

########################

P00533/EGFR/T790M 0.082 TBDincreaseresistance

########################

REC: neutral 0.007

########################

REC: loss 0.0

########################

REC: decrease 0.438