Laboratoire d'Infochimie
UMR 7177, ULP, STRASBOURG
Themes of research
Computer-aided design of new compounds
;
Fragment descriptors
in data analysis,
structure-property modeling
and preparation of
combinatorial libraries
;
Development of software tools for
"in silico" design and data analysis
;
Similarity search
for compounds and chemical reactions;
Management systems
for chemical databases. Database development on
solvent extraction
of metals;
Propertie assessment
(
aqueous solubility
, liquid/liquid partition coefficient, biological activities, etc);
Early ADMETox prediction
.
Research projects
ISIDA (In SIlico Design and Data Analysis)
SXD (Solvent eXtraction Database)
COMET (COMplexation of METals)
ISIDA REACT
ISIDA-logPS
PROPERTY PREDICTORS
Early ADMETox Predictions
ISIDA/PredictorCGI: Online predictions
