Major themes of this website

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This website ( documents tools and databases we develop that may be used to discover new chemical reagents for biology.

This website focuses on describing tools and databases for ligand discovery. Our first and primary technique is molecular docking, for which we develop the DOCK program and the ZINC database. We are constantly trying to improve our software and databases, and their documentation. Here we describe where we are and where we are going. You can help us improve this site by registering after which you will be able to edit it.


There are two versions of DOCK that at under active development. They originate from a common research program, started by Tack Kuntz in the early 1980s. DOCK 6.9 development, in C++, is being led by the group of Rob Rizzo at SUNY Stony Brook. DOCK 3.8 development, in Fortran, is more delocalized, but is focused in the group of Brian Shoichet at UCSF. Both programs benefit from an overlapping worldwide community of enthusiasts who contribute code, scripts, ideas, and otherwise use the code and test it.

Both programs use the ZINC database, which itself is now multi-generational.


There are two version of ZINC that are being maintained. ZINC20 is the database of commercially available molecules focusing on smaller vendors. Vendors of tangible (make-on-demand) compounds are in ZINC-22. There is some overlap.


There are many other programs and databases on this site. Please write them here.


This site focuses on step-by-step documentation to perform tasks. We try to keep the documents modular and short to allow recombination.