Division of Biocomputing
Cheminformatics Software
New software for cheminformatics and running mostly under Linux
is now available from
- Daylight Chemical Information Systems:
software and developer libraries as well as chemical databases which can be
integrated to build chemical information infrastructures across a broad range
of informatics requirements. An exhaustive
list of their products is
available. However, not all of the databases and software will be available to
UNM (for info, contact Tudor Oprea).
- Multivariate Infometric Analysis Srl:
software for chemometric analysis with specialty tools to analyze, manipulate
and transform molecular fields. Many of the tools are useful in 3D-QSAR,
pharmacodynamic optimization, and diverse fields of drug design and
development. A list of their
products is available.
- Molecular Discovery Ltd: tools
able to derive high quality 3D descriptors and to manage the data explosion in
order to link structure-based drug design, chemoinformatics and
bioinformatics. A list of
their software is available.
- OpenEye Scientific Software:
provides tools that vastly increase the scale of operation of computational
chemisty in drug design using a guiding philosophy that it is sufficient to
accurately quantify the shape and the electrostatics of a molecule for the
purposes of lead discovery. A
list of their products is available.
- U.S. Environmental Protection Agency:
free
software can be downloaded that runs under Windows 2000 for computing the
water/octanol partition coefficient (LogP) and the intrinsic water solubility
(LogSw) among other properties. A local copy is available
here.
