Molecular Anatomy

Molecular Anatomy web server allows to generate molecular frameworks according to the definition rules identifying a set of nine molecular representations at different abstraction levels to define a multi-dimensional network of hierarchically interconnected molecular frameworks. The protocols prepare also the files for a network visualization that allows a full graphical representation compounds dataset, permitting an efficient navigation in the scaffold’s space and significantly contributing to perform high quality SAR analysis.

DompéKeys

DompeKeys webserver allows to generate a new substructure-based fingerprint descriptor, encoding patterns of functional groups and chemical features contained in compounds of pharmaceutical interest. DompeKeys descriptors are very well-suited in particular to identify the main chemical moieties responsible for a specific biological activity, to map the chemical space of different compound libraries and to predict compound activities by machine-learning (ML) models.

To run Molecular Anatomy

either paste a SMILES string ( for an example)

OR

upload a .csv,.txt,.smi file containing one SMILES per row
( for a template)

Once calculations are completed, results can be analyzed and downloaded.

Please note that the maximum number of processed molecules caps at 800 (*) (exceeding rows are ignored).

(*) with more than 500 rows, problems might occur in the graphical display of reports.

To run DompéKeys

either paste a SMILES string ( for an example)

OR

upload a .csv,.txt,.smi file containing one SMILES per row ( for a template)

Once calculations are completed, results can be analyzed and downloaded.

Please note that the maximum number of processed molecules caps at 800 (*) (exceeding rows are ignored).

(*) with more than 500 rows, problems might occur in the graphical display of reports.

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