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
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]