Table 2. Overview of Targets Selected for Testing Performance of 3D Shape-Focused Target Prediction Approach.
| Target ID | Target name | Protein classification | Target abbreviation | Organism | No. CSMsa | No. non-CSMsb |
|---|---|---|---|---|---|---|
| CHEMBL243 | Human immunodeficiency virus type 1 protease | enzyme | HIV-1 protease | Human immunodeficiency virus 1 | 703 | 185 |
| CHEMBL2362980 | Paired box protein Pax-8 | unclassified | PAX8 | Homo sapiens | 390 | 465 |
| CHEMBL270 | Mu opioid receptor | membrane receptor | MOR | Rattus norvegicus | 337 | 299 |
| CHEMBL4616 | Ghrelin receptor | membrane receptor | GHSR | Homo sapiens | 299 | 127 |
| CHEMBL2001 | Purinergic receptor P2Y12 | membrane receptor | P2Y12 | Homo sapiens | 290 | 70 |
| CHEMBL4822 | Beta-secretase 1 | enzyme | BACE1 | Homo sapiens | 289 | 1634 |
| CHEMBL3717 | Hepatocyte growth factor receptor | enzyme | HGFR | Homo sapiens | 274 | 800 |
| CHEMBL3948 | Angiotensin II type 1a (AT-1a) receptor | membrane receptor | AGTR1 | Oryctolagus cuniculus | 266 | 43 |
| CHEMBL4860 | Apoptosis regulator Bcl-2 | ion channel | BCL2 | Homo sapiens | 266 | 84 |
| CHEMBL203 | Epidermal growth factor receptor erbB1 | enzyme | EGFR | Homo sapiens | 233 | 1451 |
| CHEMBL259 | Melanocortin receptor 4 | membrane receptor | MC4R | Homo sapiens | 233 | 85 |
| CHEMBL325 | Histone deacetylase 1 | epigenetic regulator | HDAC1 | Homo sapiens | 192 | 1453 |
| CHEMBL1957 | Insulin-like growth factor I receptor | enzyme | IGF1R | Homo sapiens | 177 | 514 |
| CHEMBL2820 | Coagulation factor XI | enzyme | F11 | Homo sapiens | 173 | 15 |
| CHEMBL5023 | p53-binding protein Mdm-2 | other nuclear protein | MDM2 | Homo sapiens | 156 | 183 |
| CHEMBL5658 | Prostaglandin E synthase | enzyme | PGES | Homo sapiens | 153 | 288 |
| CHEMBL5251 | Tyrosine-protein kinase BTK | enzyme | BTK | Homo sapiens | 147 | 83 |
| CHEMBL286 | Renin | enzyme | REN | Homo sapiens | 144 | 84 |
| CHEMBL4414 | Plasmepsin 2 | enzyme | PM2 | Plasmodium falciparum | 144 | 15 |
| CHEMBL220 | Acetylcholinesterase | enzyme | AChE | Homo sapiens | 130 | 1083 |
| CHEMBL2327 | Neurokinin 2 receptor | membrane receptor | NK2R | Homo sapiens | 129 | 45 |
| CHEMBL2954 | Cathepsin S | enzyme | CTSS | Homo sapiens | 123 | 424 |
| CHEMBL4662 | Proteasome Macropain subunit MB1 | enzyme | MB1 | Homo sapiens | 121 | 73 |
| CHEMBL240 | HERG | ion channel | HERG | Homo sapiens | 117 | 2260 |
| CHEMBL244 | Coagulation factor X | enzyme | F10 | Homo sapiens | 115 | 277 |
| CHEMBL3572 | Cholesteryl ester transfer protein | ion channel | CETP | Homo sapiens | 114 | 26 |
| CHEMBL1865 | Histone deacetylase 6 | epigenetic regulator | HDAC6 | Homo sapiens | 112 | 1070 |
| CHEMBL3706 | ADAM17 | enzyme | ADAM17 | Homo sapiens | 108 | 256 |
a
Number of ligands that are CSMs.
b
Number of ligands that are non-CSMs.