Skip to main content
. 2020 Apr 23;8:296. doi: 10.3389/fchem.2020.00296

Table 3.

Mean BAs of models (mean per condition).

Cell line A375 A549 HA1E HCC515 HT29 MCF7 PC3 VCAP
Target class Target name Target/Descriptor GES Morgan FP GES Morgan FP GES Morgan FP GES Morgan FP GES Morgan FP GES Morgan FP GES Morgan FP GES Morgan FP
Enzyme 15-Hydroxyprostaglandin dehydrogenase HPGD 0.5 0.65 0.51 0.7 0.52 0.67 0.5 0.72 0.51 0.68 0.5 0.71 0.52 0.67 0.52 0.64
Arachidonate 15-lipoxygenase ALOX15 0.54 0.74 0.57 0.75 0.54 0.67 0.5 0.63 0.5 0.73 0.56 0.74 0.65 0.75 0.53 0.75
ATP binding cassette B1 ABCB1 0.54 0.62 0.51 0.61 0.5 0.54 0.5 0.5 0.51 0.5 0.56 0.62 0.59 0.63 0.51 0.63
BRCA1, dna repair associated BRCA1 0.74 0.69 0.69 0.62 0.67 0.57 0.6 0.52 0.71 0.6 0.78 0.64 0.75 0.64 0.67 0.65
Cytochrome P450 1A2 CYP1A2 0.54 0.6 0.56 0.6 0.57 0.61 0.59 0.58 0.5 0.59 0.59 0.63 0.6 0.63 0.56 0.61
Cytochrome P450 2C19 CYP2C19 0.52 0.57 0.55 0.59 0.5 0.55 0.52 0.55 0.51 0.57 0.56 0.58 0.56 0.59 0.53 0.58
Cytochrome P450 2C9 CYP2C9 0.55 0.57 0.52 0.61 0.52 0.6 0.51 0.6 0.53 0.58 0.55 0.58 0.6 0.58 0.54 0.6
Cytochrome P450 3A4 CYP3A4 0.51 0.55 0.52 0.59 0.52 0.58 0.49 0.6 0.51 0.54 0.52 0.6 0.54 0.6 0.53 0.57
DNA polymerase beta POLB 0.5 0.66 0.5 0.69 0.51 0.82 – – 0.5 0.69 0.5 0.69 0.53 0.73 0.5 0.69
DNA polymerase eta POLH 0.55 0.71 0.51 0.74 0.66 0.82 – – 0.5 0.76 0.51 0.73 0.55 0.72 0.52 0.69
DNA polymerase iota POLI 0.5 0.7 0.5 0.71 0.54 0.71 0.5 0.6 0.51 0.65 0.51 0.72 0.51 0.73 0.5 0.68
DNA polymerase kappa POLK 0.58 0.77 0.51 0.78 0.56 0.83 0.52 0.79 0.5 0.76 0.54 0.81 0.56 0.83 0.5 0.83
Flap structure-specific endonuclease 1 FEN1 0.5 0.72 0.5 0.68 0.5 0.77 – – 0.5 0.74 0.5 0.77 0.51 0.75 0.5 0.7
Glutaminase GLS 0.5 0.64 0.51 0.64 0.53 0.58 – – – – 0.51 0.74 0.51 0.69 0.51 0.7
Growth factor, augmenter of liver regeneration GFER 0.51 0.72 0.5 0.72 0.59 0.74 0.5 0.71 0.5 0.72 0.52 0.72 0.56 0.71 0.5 0.7
Hydroxysteroid 17-beta dehydrogenase 10 HSD17B10 0.51 0.57 0.54 0.62 0.55 0.63 0.51 0.63 0.49 0.58 0.54 0.65 0.53 0.64 0.5 0.62
Janus kinase 2 JAK2 0.71 0.57 0.73 0.63 0.69 0.56 0.63 0.56 0.68 0.56 0.8 0.63 0.73 0.59 0.65 0.58
MDM2 proto-oncogene MDM2 0.77 0.69 0.71 0.61 0.7 0.62 0.76 0.53 0.67 0.59 0.83 0.65 0.81 0.64 0.76 0.66
Phosphatidylinositol-5-phosphate 4-kinase type 2 alpha PIP4K2A 0.51 0.69 0.54 0.75 0.53 0.66 – – 0.5 0.58 0.53 0.76 0.5 0.76 0.52 0.74
Phospholipase A2 group VII PLA2G7 0.5 0.71 0.51 0.65 0.57 0.72 – – 0.5 0.69 0.54 0.69 0.57 0.71 0.51 0.69
Polo like kinase 1 PLK1 0.5 0.62 0.52 0.64 0.54 0.52 0.49 0.56 0.5 0.52 0.52 0.68 0.52 0.67 0.49 0.68
Serine/threonine kinase 33 STK33 0.78 0.58 0.68 0.62 0.78 0.59 0.74 0.6 0.7 0.56 0.72 0.61 0.71 0.64 0.66 0.65
Ubiquitin specific peptidase 1 USP1 0.5 0.54 0.51 0.58 0.51 0.53 0.51 0.53 0.5 0.55 0.52 0.57 0.57 0.59 0.5 0.57
YES proto-oncogene 1, Src family tyrosine kinase YES1 0.7 0.72 0.67 0.7 0.71 0.72 0.63 0.69 0.66 0.71 0.66 0.75 0.7 0.72 0.54 0.68
Epigenetic regulator Bromodomain adjacent to zinc finger domain 2B BAZ2B 0.6 0.66 0.54 0.68 0.63 0.69 0.52 0.6 0.5 0.65 0.55 0.67 0.6 0.66 0.53 0.68
Chromobox 1 CBX1 0.56 0.57 0.55 0.62 0.6 0.6 0.57 0.61 0.54 0.55 0.61 0.6 0.57 0.62 0.55 0.61
Lysine demethylase 4A KDM4A 0.64 0.62 0.56 0.67 0.65 0.7 0.57 0.63 0.6 0.65 0.58 0.68 0.6 0.65 0.53 0.63
Lysine demethylase 4E KDM4E 0.59 0.76 0.52 0.75 0.61 0.75 0.53 0.75 0.5 0.72 0.53 0.73 0.57 0.74 0.52 0.72
M-phase phosphoprotein 8 MPHOSPH8 0.52 0.53 0.52 0.64 0.54 0.64 0.51 0.65 0.5 0.54 0.63 0.63 0.54 0.64 0.51 0.65
Protein arginine methyltransferase 1 PRMT1 0.5 0.65 0.51 0.71 0.5 0.54 – – – – 0.52 0.7 0.51 0.71 0.51 0.72
Sirtuin 5 SIRT5 – – 0.51 0.65 – – – – – – 0.51 0.62 0.5 0.61 0.5 0.6
Survival of motor neuron 2, centromeric SMN2 – – 0.5 0.62 0.51 0.56 – – – – 0.52 0.63 0.52 0.6 0.5 0.62
Ion channel Potassium voltage-gated channel H2 KCNH2 0.72 0.82 0.64 0.8 0.66 0.79 0.65 0.76 0.74 0.8 0.65 0.84 0.65 0.8 0.67 0.8
Membrane receptor 5-hydroxytryptamine receptor 1A HTR1A 0.5 0.72 0.51 0.75 0.54 0.75 0.53 0.75 0.51 0.7 0.55 0.77 0.52 0.76 0.55 0.79
Cholinergic receptor muscarinic 1 CHRM1 0.6 0.69 0.64 0.69 0.66 0.71 0.7 0.69 0.67 0.62 0.59 0.71 0.6 0.73 0.65 0.72
Cholinergic receptor muscarinic 4 CHRM4 0.63 0.71 0.67 0.75 0.64 0.72 0.7 0.68 0.63 0.66 0.66 0.7 0.62 0.73 0.62 0.72
Cholinergic receptor muscarinic 5 CHRM5 0.6 0.69 0.62 0.76 0.64 0.72 0.69 0.72 0.63 0.68 0.64 0.73 0.59 0.71 0.61 0.68
Dopamine receptor D1 DRD1 0.64 0.68 0.6 0.73 0.63 0.7 0.58 0.72 0.62 0.69 0.62 0.74 0.61 0.72 0.59 0.74
Dopamine receptor D2 DRD2 0.61 0.74 0.61 0.79 0.61 0.79 0.6 0.79 0.61 0.73 0.65 0.79 0.62 0.79 0.63 0.8
Dopamine receptor D3 DRD3 0.6 0.66 0.58 0.72 0.56 0.71 0.58 0.71 0.58 0.66 0.63 0.72 0.57 0.72 0.58 0.73
Neuropeptide S receptor 1 NPSR1 – – 0.59 0.64 0.5 0.55 – – – – 0.63 0.66 0.57 0.66 0.58 0.63
Opioid receptor kappa 1 OPRK1 0.5 0.61 0.52 0.65 0.5 0.61 – – 0.54 0.63 0.57 0.65 0.53 0.64 0.55 0.68
Thyroid stimulating hormone receptor TSHR 0.51 0.64 0.5 0.56 0.56 0.52 0.57 0.5 – – 0.56 0.61 0.56 0.6 0.55 0.61
TNF receptor superfamily member 10b TNFRSF10B – – 0.69 0.61 0.56 0.52 – – 0.7 0.56 0.71 0.61 0.78 0.58 0.65 0.56
Other cytosolic protein Heat shock protein 90 alpha A1 HSP90AA1 0.53 0.65 0.5 0.67 0.59 0.73 – – 0.53 0.67 0.55 0.67 0.59 0.65 0.51 0.64
Heat shock protein family B1 HSPB1 0.58 0.58 0.54 0.53 0.63 0.58 0.54 0.51 0.5 0.55 0.66 0.59 0.66 0.61 0.55 0.57
Secreted protein Interleukin 1 beta IL1B 0.62 0.55 0.65 0.6 0.65 0.55 0.65 0.55 0.66 0.57 0.68 0.63 0.69 0.62 0.63 0.62
Structural protein Tubulin beta class I TUBB – – 0.81 0.8 0.82 0.78 – – – – 0.88 0.82 0.84 0.8 0.82 0.8
Transcription factor Androgen receptor AR 0.51 0.63 0.58 0.75 0.55 0.71 0.53 0.75 0.51 0.62 0.61 0.77 0.55 0.74 0.67 0.76
Jun proto-oncogene, AP-1 transcription factor subunit JUN 0.6 0.69 0.54 0.63 0.58 0.65 0.56 0.61 0.59 0.67 0.6 0.65 0.57 0.67 0.6 0.63
Melanogenesis associated transcription factor MITF 0.81 0.64 0.7 0.61 0.73 0.57 0.73 0.56 0.68 0.57 0.82 0.65 0.79 0.68 0.69 0.61
Nuclear factor kappa B1 NFKB1 0.51 0.51 0.5 0.66 0.51 0.5 0.5 0.51 0.55 0.5 0.5 0.63 0.51 0.64 0.51 0.63
Nuclear receptor 3C1 NR3C1 – – 0.77 0.96 0.67 0.94 0.76 0.98 – – 0.6 0.93 0.73 0.95 0.69 0.95
Nuclear receptor 5A1 NR5A1 0.55 0.53 0.65 0.56 0.64 0.57 – – – – 0.72 0.62 0.73 0.62 0.65 0.6
Tumor protein p53 TP53 0.72 0.57 0.62 0.55 0.65 0.55 0.7 0.57 0.62 0.58 0.71 0.58 0.7 0.57 0.6 0.56
Vitamin D receptor VDR 0.5 0.57 0.5 0.6 0.52 0.6 0.51 0.54 0.53 0.53 0.58 0.62 0.55 0.59 0.53 0.59
Transporter Abhydrolase domain containing 5 ABHD5 0.51 0.57 0.51 0.66 – – – – – – 0.55 0.68 0.54 0.68 0.53 0.69
Solute carrier family 6 member 3 SLC6A3 0.64 0.65 0.62 0.66 0.65 0.65 0.67 0.62 0.61 0.65 0.66 0.66 0.66 0.67 0.64 0.68
Unclassified protein Ataxin 2 ATXN2 0.78 0.5 0.7 0.62 0.74 0.52 0.7 0.53 0.69 0.58 0.72 0.62 0.72 0.61 0.7 0.61
ATPase family, AAA domain containing 5 ATAD5 0.58 0.56 0.52 0.67 0.59 0.62 0.55 0.62 0.52 0.6 0.6 0.65 0.64 0.65 0.52 0.68
Endothelial PAS domain protein 1 EPAS1 – – 0.63 0.62 – – – – – – 0.73 0.68 0.76 0.65 0.69 0.67
Geminin, DNA replication inhibitor GMNN 0.7 0.59 0.71 0.58 0.69 0.55 0.65 0.59 0.67 0.55 0.76 0.62 0.75 0.59 0.68 0.6
MLLT3, super elongation complex subunit MLLT3 – – 0.5 0.54 – – – – – – 0.55 0.55 0.51 0.63 0.51 0.67
MYC proto-oncogene, bHLH transcription factor MYC – – 0.73 0.65 – – – – – – 0.69 0.65 0.63 0.66 0.77 0.64
Nuclear factor, erythroid 2 like 2 NFE2L2 0.57 0.51 0.57 0.6 0.55 0.58 0.57 0.59 0.58 0.53 0.56 0.61 0.61 0.6 0.59 0.6
Nucleotide binding oligomerization domain containing 1 NOD1 – – 0.58 0.66 – – – – 0.6 0.58 0.66 0.69 0.65 0.68 0.56 0.7
Nucleotide binding oligomerization domain containing 2 NOD2 0.5 0.53 0.53 0.61 0.56 0.54 – – 0.52 0.53 0.58 0.68 0.61 0.68 0.56 0.64
RAD52 homolog, DNA repair protein RAD52 – – 0.54 0.57 – – – – – – 0.52 0.61 0.53 0.63 0.53 0.69
TAR DNA binding protein TARDBP – – 0.5 0.56 0.51 0.54 – – – – 0.54 0.55 0.54 0.54 0.5 0.57

Target in lines, and cell line and used descriptor in columns. GES, model using gene expression signature. Morgan FP, model using chemical fingerprints from counterpart GES model dataset. Cells containing “-” corresponds to models that were not computed in cause of a too low number of actives (<20) in the dataset to perform appropriate classification. Model presenting BA between 0.7 and 0.8 are highlighted in orange whereas those with BA >0.8 are highlighted in red.