| 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 |
| SXR |
SXR Ligand Activation |
UCI Blumberg Lab |
| 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. |
| 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 / Rat TD50 |
774 Structures with Mouse / Rat Carconogenicity (TD50) Data |
[Link] |
| Mouse LD50 |
300 Structures with Mouse oral / IP LD50 |
[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] |