QSAR services
CDD offers computational services
in the process of optimizing lead compounds
to rationalize results from screening programs
to minimize adverse or toxic effects or to exclude compounds
expected to show such effects
with the objective of saving experiments 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
increase selectivity
decrease toxicity,  side or adverse effects, respectively
filter out compounds with unfavorable properties
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
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
obtain more hits in screening programs
to arrive at new lead structures
extract knowledge from data bases.
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).