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Software from the Chemoinformatics group
Free Software from the Chemoinformatics group of ICOA
UMR CNRS-Université d'Orléans
ScreeningAssistant 2
Screening Assistant2 (SA2) is a free and open-source JAVA
software dedicated to the storage and the analysis of small to very
large chemical libraries. SA2 stores unique chemical structures using a
MySQL database, and associates to the molecules various standard
pre-computed descriptors as well as user-defined properties/descriptors
that can be imported in a flexible way. Various standard and advanced
chemoinformatics methods have been implemented, including chemical
space visualization/creation, substructure and similarity searches,
diverse subset extraction and diversity indices calculation. Its
modular architecture, based on the NetBeans Platform, eases the
addition of new functionalities to the software. The program and source
code are freely available (GPL).
http://sa2.sourceforge.net/
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This website
is dedicated to centralize information and free programs
allowing to use the Delimited Reference Chemical Subspace (DRCS)
methodology. This method can be used to visualize and compare chemical
libraries, and assess their relative chemical space coverage. The
methodology is described in the following article submitted to JCIM
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Chemical
libraries software : ScreeningAssistant V 1
We have developed a software platform for
the management and the update of a virtual chemical library of millions
of
compounds. The system is programmed in Java and data are managed by a
MySQL
server. The software allows to calculate drug-like and lead-like
properties, as
well as to study the libraries in terms of uniqueness, of internal
duplicates,
diversity and frameworks.
(
http://www.univ-orleans.fr/icoa/screeningassistant /).
The
software is
available on Sourceforge: http://sourceforge.net/projects/screenassistant
.
A new version ( SA, V2) is
scheduled mid 2011. |
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Software
for the removing of duplicates in
a database ( INCHI code)
This
small Java software allows to remove duplicates of an SDF file; the
user may
choose to take into account stereoisomers. Molecules are identified by
the
IUPAC Chemical Identifier (IChI) (http://www.iupac.org/projects/2000/2000-025-1-800.html).
The
software can be downloaded for free: : click
here
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Batchman
BatchMan,
created in 1999, is a graphical interface with two quantum chemistry
softwares(MoPacV6
and GAMESS) and a program for converting files (Babel). It allows
sharing
calculations between several computers in a network.
(http://www.univ-orleans.fr/icoa/batchman/)
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Publications
Présentation