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Similarity mapplets for MQN, SMIfp, APfp, Xfp, Sfp and ECfp4 for examples shown in figure 3 in manuscript. Similarity maps were obtained for ChEMBL relative to 100 randomly chosen reference molecules. |
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| Download | Color Coding | Reference Set |
| MQN (Random) | number of rings in a molecule | 100 random molecules |
| SMIfp (Random) | number of non-aromatic atoms in a molecule | 100 random molecules |
| APfp (Random) | number of heavy atoms in a molecule | 100 random molecules |
| Xfp (Random) | number of hydrogen bond acceptor atoms in a molecule | 100 random molecules |
| Sfp (Random) | number of NC=C substructure in a molecule | 100 random molecules |
| ECfp4 (Random) | number of COC substructure in a molecule | 100 random molecules |
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Similarity mapplets for MQN, SMIfp, APfp, Xfp, Sfp and ECfp4 for examples shown in figure 4 in manuscript. Similarity maps were obtained for ChEMBL relative to bioactive compounds or decoys reported in Directory of Useful Decoys (eDUD). |
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| Download | Color Coding | Reference Set |
| MQN | Similarity Score | Bioactive compounds for Dihydroorotate dehydrogenase (PYRD) |
| SMIfp | Similarity Score | Bioactive compounds for Fatty acid binding protein adipocyte (FABP4) |
| APfp | Similarity Score | Bioactive compounds for Nitric-oxide synthase (NOS1) |
| Sfp | Similarity Score | Bioactive compounds for Adenosine A2a receptor (AA2AR) |
| Xfp | Similarity Score | Bioactive compounds for Farnesyl diphosphate synthase (FPPS) and Catechol O-methyltransferase (COMT) |
| ECfp4 | Similarity Score | Bioactive compounds for Focal adhesion kinase 1 (FAK1) and Thymidine kinase (KITH) |
| Xfp | Similarity Score | Bioactive compounds and Decoys for Farnesyl diphosphate synthase (FPPS) |
| Sfp | Similarity Score | Bioactive compounds and Decoys for FK506-binding protein 1A (FKB1A) |