Projects

We are currently working on the following projects.

Improvements to ZINC

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

DOCK Blaster is a public access, web-based target-based virtual screening system.

SEA

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.

Decoys for docking

We developed DUD-E, an enhanced version of DUD, to benchmark molecular docking library screens.

Aggregator advisor

The aggregator advisor provides resources to help investigators find out whether their bioactive compounds might be acting non-specifically via an aggregation mechanism.

SmallWorld

SmallWorld is a powerful chemical search tool optimized for similarity that searches through databases such as ZINC.

Arthor

Arthor is a powerful chemical search tool optimized for SMARTS and substructures that searches through databases such as ZINC.

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.