QSAR services
CDD offers computational services
in the process of optimizing lead compounds
in risk assessment
to rationalize results from screening programs
with the objective of saving experimental work and increasing the chances for a successful drug discovery by supporting decision making in experimental work:

Design of training series and chemical libraries to
obtain a maximum amount of information with a minimum of synthesis.
Set selection in combination with combinatorial chemistry to
avoid redundancy.
Chemometric structure-activity analyses to
optimize a desired effect
recognize chemical hazards
decrease toxicity or unwanted side effects
increase selectivity
optimize pharmacokinetics
support "hit to lead" decisions.
Chemometric structure-property analysis to
predict chemical properties
provide and select appropriate chemical parameters for structure-activity analysis.
Chemometric analyses of data from different tests or from screening systems to
optimize biological test systems
understand the structure in the entirety of data
check the relevance of in vitro tests
estimate biological potencies which may be difficult to measure from results in other tests
understand and predict pharmacological/biological profiles
separate pharmacodynamic and pharmacokinetic effects.
Analyses of large sets of structurally diverse compounds by topological methods to
find topological pharmacophores or toxicophores
obtain more hits in screening programs
extract knowledge from data bases
find structural alerts and modulators for toxic and adverse effects.
A variety of chemometric methods supported by molecular modeling is available at CDD including 3D-QSAR and special techniques to deal with semiquantitative or qualitative biological data (e.g., scores).
The service includes all necessary steps:
Problem recognition and formulation
Data analysis
Feedback: detailed report and proposals for chemical synthesis and/or biological testing.
Fine tuning to account for specific practical needs (e.g., synthetic feasibility).