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| Analyzing and Modeling Data |
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| Statistical or machine learning
methods are widely used to establish relationships between
biological activities, physical or chemical properties
of a compound and its chemical structure. These methods,
in combination with structure descriptors, are used to
derive models that can be applied to predict properties
of new compounds. |
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Encode and Analyze |
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| ADRIANA
(Automated Drug Research by Interactive Application
of Non-linear Algorithms) bundles the two software packages
ADRIANA.Code and
SONNIA. This unique combination of methods for coding molecular structures together with the data mining tool of a self-organizing neural network provides a powerful solution to a series of applications in drug discovery.
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Machine Learning
Techniques |
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| SONNIA
is a self-organizing neural network package including
both unsupervised (Kohonen) and supervised (counter-propagation
network) learning techniques. SONNIA has a graphical user-interface
for the visualization of chemical structures, reactions,
and spectra. |
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