Cyclin-dependent kinase ─ DUD cdk2 - CoFFer - Collision-free Filtered Circular Fingerprint-based QSARs

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Cyclin-dependent kinase ─ DUD cdk2

Dataset sources	HUANG (2006) DUD-Directory RINIKER (2013) Benchmarking-Platform
Dataset warnings	1 warnings Removed 338 duplicate occurences of compounds (with equal endpoint values).
Compounds	1732× 'decoy', 47× 'active'
Classifier	Support Vector Machine (c:1, Linear)
Features	Filtered ECFP4 fragments The service uses filtered (instead of folded) Extended-Connectivity Fingerprint (ECFP) fragments as features for the prediction algorithm. more..
Num features	2048 (inspect fragments)

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Compound

Prediction

Each prediction model provides a probability estimate for the prediction. The probability value indicates how confident the classifier is. more..

App-Domain

QSAR model predictions should not be trusted if the query compound is outside of the applicability domain of the model (i.e., if the query compound is dissimilar to the training dataset compounds). more..

CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC

OC(=O)CN1N=NC(=N1)C1=CC=C(CN(CCCCOC2=CC=C(CN3CCCC3)C=C2)CCC2=CC=CC=C2)C=C1

CCNC1=NC(=O)C(N1)C

CC(=C)C(=O)NCCCN.Cl

C1C[N+](CCN1C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)(CCOCC(=O)O)[O-]

[H][N-]1([H])[C@]([H])(C(=O)O[H])C([H])([H])[S-]([H])[Cu++++]14/[O-]=[S](/C2=N/C3=C(N2[H])C([H])=C(OC([H])([H])[H])C([H])=C3[H])C([H])([H])[C@@]5([H])[N-]4=C([H])[C@@]([H])([C@@]([H])(OC([H])([H])[H])[C@]5([H])C([H])([H])[H])C([H])([H])[H]

[H]N5([H])[Cu]3(/O=[S](/C1=N/C2=C(N1[H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])C([H])([H])[C@@]4([H])N3=C([H])[C@@]([H])([C@@]([H])(OC([H])([H])[H])[C@]4([H])C([H])([H])[H])C([H])([H])[H])[S]C([H])([H])[C@]5([H])C(=O)O[H]

[H]N1C=5C(/N=C1/[S]3=[O+][Cu---]4([N+]=2C(=C(C(OC([H])([H])[H])=C(C=2[H])C([H])([H])[H])C([H])([H])[H])C3([H])[H])[S]([H])C([H])([H])[C@@]([H])(C(=O)O[H])[N+]4([H])[H])=C([H])C(OC([H])([H])[H])=C([H])C=5[H]

CO/C1=C/C=C2C(=C1)N=C(N2[H])[S]=4C/C3=C(\C)C(OC)=C(C)C=[N+]3[Cu---]=5([O+]=4)[N+][C@@]([H])(C[S]=5)C(O)=O

CCOP(=O)(OCC)[C@H](NCCc1ccc(O)c(O)c1)c1ccnc2ccccc12