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SS PChEMBL or PIC50 Prediction Based On QSAR Machine Learning

The document provides information on machine learning models developed to predict pIC50 values for various protein targets. It lists the top 15 protein targets by R2 test value, along with the number of compounds and R2 value for the model for each target. It also identifies some drug or clinical candidates for several of the targets.

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Diar Ricki
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36 views3 pages

SS PChEMBL or PIC50 Prediction Based On QSAR Machine Learning

The document provides information on machine learning models developed to predict pIC50 values for various protein targets. It lists the top 15 protein targets by R2 test value, along with the number of compounds and R2 value for the model for each target. It also identifies some drug or clinical candidates for several of the targets.

Uploaded by

Diar Ricki
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as XLSX, PDF, TXT or read online on Scribd
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pChEMBL or pIC50 prediction based on QSAR Machine Lea

Protein Target pIC50 ∑ Dataset R2test


Tissue factor pathway inhibitor 6.22 3382 0.83
Serine/threonine-protein kinase mTOR 6.11 4003 0.72
Nerve growth factor receptor Trk-A 5.98 3039 0.62
Phosphodiesterase 10A 5.76 3771 0.67
Insulin-like growth factor I receptor 5.74 3136 0.67
Serine/threonine-protein kinase PIM1 5.65 3065 0.69
Coagulation factor X 5.25 3118 0.64
PI3-kinase p110-delta subunit 5.03 3194 0.61
PI3-kinase p110-alpha subunit 5 5082 0.62
Matrix metalloproteinase-2 4.89 3161 0.71
Cholinesterase 4.7 3763 0.77
Human immunodeficiency virus type 1 integrase 4.7 5142 0.66
Acetylcholinesterase 4.54 5173 0.75
Dipeptidyl peptidase IV 4.38 4138 0.69
ediction based on QSAR Machine Learning
Target Report Card Drug/Clinical Candidates
CHEMBL3713062
CHEMBL2842 PF-04691502(8.10),OMIPALISIB(9.74),PKI-179(9.38),AZD-8055(9.89),DACTOLISIB(8.85),RG-7603
CHEMBL2815 MILCICLIB(7.28)
CHEMBL4409
CHEMBL1957 LINSITINIB(8.70),XL-228(7.30),AEW-541(7.07),BMS-754807(8.74)
CHEMBL2147
CHEMBL244 LETAXABAN(8.66),RIVAROXABAN(9.16),APIXABAN(6.68),OTAMIXABAN(9.23),BETRIXABAN(8.82
CHEMBL3130 IDELALISIB(8.92),TG100-115(6.63),DUVELISIB(9.00),COPANLISIB(9.15),LENIOLISIB(7.96),TENALIS
CHEMBL4005 PKI-179(8.10),ALPELISIB(8.34),COPANLISIB(9.30),FIMEPINOSTAT(7.16),SERABELISIB(7.82)
CHEMBL333 MARIMASTAT(9.39)
CHEMBL5763
CHEMBL3471 DOLUTEGRAVIR SODIUM(8.57),GSK-364735(8.52),ELVITEGRAVIR(8.74),S-1360(7.70),CABOTEGR
CHEMBL4078
CHEMBL284 VILDAGLIPTIN(9.24),EVOGLIPTIN(9.05),OMARIGLIPTIN(8.80),TENELIGLIPTIN(9.43),LINAGLIPTIN(
89),DACTOLISIB(8.85),RG-7603(7.41),VISTUSERTIB(8.55),VOXTALISIB(6.80),ONATASERTIB(8.00),GEDATOLISIB(9.40)

ABAN(9.23),BETRIXABAN(8.82)
9.15),LENIOLISIB(7.96),TENALISIB(7.61),PARSACLISIB(9.00)
7.16),SERABELISIB(7.82)

8.74),S-1360(7.70),CABOTEGRAVIR(8.52),BICTEGRAVIR(8.12),RALTEGRAVIR POTASSIUM(8.48)

ELIGLIPTIN(9.43),LINAGLIPTIN(10.00),DUTOGLIPTIN(7.64),GOSOGLIPTIN(7.95),CARMEGLIPTIN(8.17)

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