Academic & Research
Scientific software and databases from my research career
Project
Description
Status
ZINC Database
UCSF
lead
Free database of commercially-available compounds for virtual screening, serving millions of...
Free database of commercially-available compounds for virtual screening, serving millions of molecules to researchers worldwide
Features
- Lead architect and developer (ZINC 15)
- 270+ million purchasable compounds
- Substructure and similarity search
- RESTful API and bulk download
One of the most widely used resources in computational drug discovery
UCSF DOCK
UCSF
contributor
Molecular docking program for structure-based drug design and virtual screening
Molecular docking program for structure-based drug design and virtual screening
Features
- Build system and portability
- Testing infrastructure
- Cross-platform compilation
FEATURE
Stanford
contributor
System for analyzing protein structures using statistical descriptions of microenvironments around...
System for analyzing protein structures using statistical descriptions of microenvironments around functional sites
Features
- Software engineering
- 3D functional site prediction
- Machine learning on protein structure
Experimental
Work-in-progress projects
Project
Description
Status
git-messe-af
experimental
MESS Exchange - Meatspace Execution and Submission System
0
MESS Exchange - Meatspace Execution and Submission System