A computational Target and Ligand Discovery Resource (and optimization).
This is the Target and Ligand Discovery Resource, a computational platform for:
- identify possible ligands for a protein target given its strctuure
- identify possible targets for a small molecule given its structure
- identify analogs of active molecules to explore structure activity relationships
Technology
Our Technology Optimization Projects are as follows:
- TOP1: Make ultra-large docking screens for ligand discovery as easy to use as BLAST.
- TOP2: Enhance and curate our Similarity Ensemble Approach technology for improved predictions of the potential biological targets of small molecules
- TOP3: Extend capabilities to identify analogs, whether in stock, in on-demand catalogs, or accessible via 1- or multistep synthesis from commercially available reagents.
Collaboration
This center collaborates with
- medicinal chemists and structural biologists seeking ligands for their proteins
Team
The Center is led by John Irwin.
Center personnel include staff scientists, PhD students and postdocs in the Department of Pharmaceutical Chemistry at the University of California San Francisco.
Resources
The Center is led by John Irwin.
We have over 2000 cores, 1000 CPUs and 4.2 PB of our own equipment.
We also have access to a shared cluster of over 18000 cores, 300 GPUs and 1.35 PB of available disk space.
We also have access to all the shared equipment in the UCSF Department of Pharmaceutical Chemistry.
Publications
Publications include advances in our technologies, as well as research with our collaborators in Driving Biomedical Projects (DBPs) and Collaboration and Service Projects (CSPs).
Training
Dissemination throughout the broader biomedical research community is fostered with training opportunities to educate potential users in state-of-the-art and cutting-edge technologies that might solve their macromolecular characterization problems.