ChEMBLspace

ChEMBLSpace is a Java application for the visual exploration and analysis of the chemogenomic space extracted from the ChEMBL database. The space is defined as a network whereby the nodes correspond to proteins that have at least one ligand in common with other protein targets. The user can interactively select proteins and list their ligands and then iteratively design an activity profile by adding more targets or anti-targets to the selection and adjusting protein-specific activity thresholds. The molecules that meet the created activity profile are displayed within the application and the full collection can be saved as an SD file.
See publication page:
http://bioinformatics.oxfordjournals.org/content/29/4/523

ChEMBLspace Web Site