Listed below are experimentally annotated subsets of the ChemDB. For information regarding how to download the entire ChemDB, refer to the Database Download page.
| QSAR | Description | Reference |
| Artemisinin | Guha Artemisinin QSAR | Development of QSAR Models To Predict and Interpret the Biological Activity of Artemisinin Analogues Rajarshi Guha and Peter C. Jurs J. Chem. Inf. Comput. Sci.; 2004; 44(4) pp 1440 - 1449; |
| BZD (Burden) | 245 BZD Compounds for QSAR Modelling that act on the BZD receptor. No Common Substructure. | Use of Automatic Relevance Determination in QSAR Studies Using Bayesian Neural Networks Frank R. Burden, Martyn G. Ford, David C. Whitley, and David A. Winkler J. Chem. Inf. Comput. Sci.; 2000; 40(6) 1423 - 1430. |
| BZD (Hadjipavlou-Litina) | Benzodiazepine (BZD) Activity | Hadjipavlou-Litina, Dimitra; Hansch, Corwin Quantitative Structure- Activity Relationships of the benzodiazepines. A review and reevaluation. Chem. ReV. 1994, 94 (6), 1483-1505. |
| BZD (Silverman) | Benzodiazepine Inverse Agonist | B. D. Silverman and Daniel. E. Platt, J. Med. Chem. 1996, 39, 2129-2140. |
| BZD (Sutherland) | 405 Benzodiazepine Receptor Ligands / IC50 467 Cox2 Inhibitors / IC50 756 DHFR inhibitors (of P. carinii DHFR) with IC50 616 nonredundant ER ligands | Jeffrey J. Sutherland, Lee A. O'Brien, and Donald F. Weaver. Spline-Fitting with a Genetic Algorithm: A Method for Developing Classification Structure-Activity Relationships. J. Chem. Inf. Comput. Sci. 2003 (43) 1906 - 1915. |
| Dopamine D2 | 26 Dopamine D2 Receptor Agonists | |
| QSAR (Patterson) | QSAR Data from David Patterson's Neighbourhood Behaviour Study | David E Patterson, Richard D Cramer, Allan M Ferguson, Robert D Clark, Laurence W Weinberger. Neighbourhood Behaviour: A Useful Concept for Validation of "Molecular Diversity" Descriptors. J. Med. Chem. 1996 (39) 3049 - 3059. |
| QSAR (Sutherland) | 4 QSAR Datasets (Inhibitors of ACE, GPB, THER, THR) | A Comparison of Methods for Modeling Quantitative Structure-Activity Relationships Jeffrey J. Sutherland, Lee A. O'Brien, and Donald F. Weaver J. Med. Chem.; 2004; 47(22) pp 5541 - 5554 |
| Serine Protease Inhibitors | Serine Protease Inhibitors | M. Bohm, J. Sturzebecher, G. Klebe, J. Med. Chem., 1999, 42, 458 - 477. |
| Steroids | Steroids | E.A. Coats, Perspect. Drug Discov. Des., 1998, 3, 199-213. |
| SXR | SXR Ligand Activation | UCI Blumberg Lab |
| QSPR | Description | Reference |
| Alkane BP | Alkanes Experimental and Neural Network Predicted Alkane Boiling Points | D. Cherqaoui and D. Villemin. Use of neural network to determine the boiling point of alkanes. J. Chem. Soc. Faraday Trans., 1994. 90(1):97-102. |
| Melting Points (Bergstrom) | Melting Point Molecular Descriptors | Bergstrom, C. A. S.; Norinder, U.; Luthman, K.; Artursson, P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1185. [Link] |
| Melting Points (Karthikeyan) | General Melting Point Prediction | General Melting Point Prediction Based on a Diverse Compound Data Set and Artificial Neural Networks M. Karthikeyan, Robert C. Glen, and Andreas Bender J. Chem. Inf. Model.; 2005; 45(3) pp 581 - 590 [Link] |
| Solubility (aq) (Delaney) | Aqueous Solubility Data of 1144 compounds | John S. Delaney, J. Chem. Inf. Comput. Sci., 2004, 44, 1000 - 1005. |
| Solubility (aq) (Huuskonen) | Huuskonen Aqueous Solubility | Jarmo Huuskonen, J. Chem. Inf. Comput. Sci., 2000, 40, 773-777. |
| XLogP | XLogP Training Data | [Link] |
| Toxicity | Description | Reference |
| Bursi | ||
| DSSTox | DSSTox | [Link] |
| FDA Carcinogenicity | FDA Carcinogenicity | Joseph F. Contrera, Abigail C. Jacobs and Joseph J. DeGeorge, Regulatory Toxicology and Pharmacology 1997, 25(2), 130-145. |
| Mouse LD50 | 300 Structures with Mouse oral / IP LD50 | [Link] |
| Mouse / Rat TD50 | 774 Structures with Mouse / Rat Carconogenicity (TD50) Data | [Link] |
| Mutag | Mutagenicity | Debnath, A.K. Lopez de Compadre, R.L., Debnath, G., Shusterman, A.J., and Hansch, C. (1991). Structure-activity relationship of mutagenic aromatic and heteroaromatic nitro compounds. Correlation with molecular orbital energies and hydrophobicity. J. Med. Chem. 34:786-797. |
| PTC | PTC Datasets | The Predictive Toxicology Challenge |
| Metabolism | Description | Reference |
| Cytochrome | Cytochrome P450 | Tanaji T. Talele and Vithal M. Kulkarni, J. Chem. Inf. Comput. Sci. 1999 (39) 204-210. |
| Permeability | Description | Reference |
| Caco-2 | Caco-2 Permeability | T. J. Hou, W. Zhang, K. Xia, X. B. Qiao, and X. J. Xu, J. Chem. Inf. Comput. Sci. |
| Binary | Description | Reference |
| Stahl | Stahl Data Set | Detailed Analysis of Scoring Functions for Virtual Screening Martin Stahl and Matthias Rarey J. Med. Chem.; 2001; 44(7) pp 1035 - 1042; |
| Docking | Description | Reference |
| Protein / Ligand (Jones) | 100+34 Protein/Ligand Complexes | G. Jones, P. Willett, R. C. Glen, A. R. Leach and R. Taylor, J. Mol. Biol 1997 (267) 727-748. |
| Protein / Ligand (Nissink) | 305 Protein / Ligand Complexes with Manually Assigned Protonation States | Willem M. Nissink, Chris Murray, Mike Hartshorn, Marcel L. Verdonk, Jason C. Cole, and Robin Taylor. Proteins 2002 (49) 457 - 471. |
| Mixed | Description | Reference |
| FDA Liver | FDA Human Liver Adverse Effects | Matthews, E.J., Kruhlak, N.L., Weaver, J.L., Benz, R.D., and Contrera, J.F. Assessment of the Health Effects of Chemicals in Humans: II. Construction of an Adverse Effects Database for QSAR Modeling, Current Drug Discovery Technologies, 2005 |
| NCI GI50 | NCI Open Database | [Link] |
| HTS | Description | Reference |
| HIV | Activity against HIV (classification) | DTP AIDS antiviral screen [Link] |
| McMaster DHFR | McMaster University Data-Mining and Docking Competition: Computational Models on the Catwalk. Christian N. Parker. J. Biomol. Screen.; 2005; 10:647-648 [Link] |