Sample Data Download

• Set 1: Download Dataset with 10 compounds, which have undesirable vdW interactions. This Dataset resulted from a virtual screening exercise with the Glide software (Schrodinger, LLC.) from the Cournia lab.
• Set 2: Download Dataset with 20 toxic moieties. These toxicophores have been selected from the following references: "Blagg, J., (2006) Structure-Activity Relationships for In vitro and In vivo Toxicity, Annual Reports in Medicinal Chemistry 41 , pp. 353-368" and "Baell, J.B., Holloway, G.A., (2010) New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays, Journal of Medicinal Chemistry 53 (7), pp. 2719-2740".
• Set 3: Download Dataset with 5 compounds that appear as frequent hitters (promiscuous compounds) in many biochemical assays. These compounds have been selected from "Chuprina, A., Lukin, O., Demoiseaux, R., Buzko, A., Shivanyuk, A., (2010) Drug- and lead-likeness, target class, and molecular diversity analysis of 7.9 million commercially available organic compounds provided by 29 suppliers, Journal of Chemical Information and Modeling 50 (4), pp. 470-479".

There is a set of 3 different sdf files that contain compounds acquired randomly from the drug-like Zinc database.
• Set 4: Download Dataset with 557 compounds for general use.
• Set 5: Download Dataset with 1549 compounds for general use.
• Set 6: Download Dataset with 1965 compounds for general use.

• Set 7: Download Dataset with 10 binary random fingerprints, which can be used as an input in the section "Clustering".

• Set 8: Download Dataset with 1459 molecules, which are commercial fragments extracted by FDA approved drugs. These fragments have been taken from ChemInformatic Tools and Databases.

• Set 9: Download Docking data set of around 25000 molecules against 7 different protein structures of the kinase family (ALK1, ALK2, ALK5 and p38). The docking calculations were performed in the Cournia Lab using Glide.

• Set 10: Download an example reference sdf set for the network visualization and analysis.
• Set 11: Download an example test sdf set for the network visualization and analysis.