Current ProjectsWe are currently working on the following projects.
ZINC 12 is a widely used tool for finding purchasable compounds along with 3D structures for docking.
ZINC 15 is a completely re-tooled and much more powerful version coming soon.
DOCK Blaster is a public access, web-based target-based virtual screening system.
SEA a method to compare proteins by the ligands they bind. It can be used to predict the biological targets of small molecules based on literature precedents. We use ChEMBL.
We developed DUD-E, an enhanced version of DUD, to benchmark molecular docking library screens.
The aggregator advisor provides resources to help investigators find out whether their bioactive compounds might be acting non-specifically via an aggregation mechanism.
Phenotypic screening library
Phenotypic screening libraries.
Pharmacology for Cancer Genomics
We are developing tools to link chemical tools to genomic data. We are prototyping these tools in the area of Cancer.
Synthetic chemical library tools