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 serves several different purposes and is currently a bit of a mess. Sorry! You can help us improve this site by registering after which you will be able to edit it.

A major theme of our research is molecular docking. To do docking, we develop software (DOCK) and databases (ZINC). We are constantly trying to improve our software and databases. Here we describe where we are and where we are going.

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.