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For a thorough explanation of the connectivity strategies, please visit:
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* [Connectivity](connectivity)
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## Exploitation
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As a research laboratory, we are committed to exploiting the CC and to implement customary procedures that could be of use to computational drug discoverers. These applications are encapsulated as separate packages with seamless integration with the central CC resource.
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* [Similarity-based property (target) prediction](LINK-TO-PACKAGE): `targetmate`
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* This package derives from a work by David Amat (@damat) named TargetMate. We are currently evolving it into a simple kernel predictor that can take into account label correlation as well.
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* [Automated machine learning](LINK-TO-PACKAGE): `automl_cc`
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* This is the work of Modesto Orozco (@morozco), who is currently using the AutoML TPOT library.
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* [DeepChem integration](LINK-TO-PACKAGE) `deepchem_cc`
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* The [DeepChem library](http://deepchem.io) is an outstanding chemoinformatics toolbox that incorporates a number of machine learning algorithms. Moreover, DeepChem contains [MoleculeNet](http://moleculenet.ai), a collection of benchmark sets related, among others, to biophysical properties and physiological outcomes of compounds.
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* [Library characterization](LINK-TO-PACKAGE): `library_cc`
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* Automatically 2D-project and massively predict properties for a library of interest.
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* We will start to do so with the ChemistriX library by [Nostrum BioDiscovery](http://nostrumbiodiscovery.com/).
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* Conveniently, DeepChem contains several `featurizers`, i.e. functions that are able to convert a compound structure to a vector format, typically representing their chemistry. We branch DeepChem to include `cc_featurizers` able to convert, in principle, *any* compound structure to the corresponding signature. Martino Bertoni (@mbertoni) has started doing so with Type 2 signatures. |
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## Large-scale bioactivity prediction
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CC signatures can be used to robustly predict bioactivities based on previous bioactivity data. This is achieved with the module [TargetMate](bioactivity-prediction). |
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