Screenshot gallery
Screenshots are shown from the MED-Hybrise GUI, version 0.23
Load MED-Portions >>
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Load MED-Portions 
Fig.1: Molecular files are opened on the left part of the GUI (input part). Available format are SDFiles (bond orders are taken like they are) and PDB (bond orders typing done automatically in the GUI). Both molecules and fragments exported from MED-SuMo can be used as input.
Build a filtering rule that can be applied to fragments and hybrids
Fig.2: The MEDFiltering options windows helps to define the filtering rules based on smarts, data (available in the input SDFile), descriptors (computed cLogP, tPSA, MW) and structures. Here a structure filter is defined as keeping all molecules which are a superstructure of a given molecule.
Apply a filtering rule to the input molecules
Fig.3: input molecules can be filtered according to filtering rules based on smarts, data (available in the input SDFile), descriptors (computed cLogP, tPSA, MW) and structures. Here a structure filter is defined as keeping all molecules which are a superstructure of phenylamide.
Hybridise input MED-Portions to input MED-Portions (lead discovery)
Fig.4: Hybridised molecules are shown on the right part of the GUI (output part). The track is kept of the parent fragments. Different basic algorithms are available and are based on matching atoms and by discarding unmatching atoms. Hybridisation is done pairwise as: all input to all input.
Hybridise input MED-Portions to a query chemical moiety (lead optimisation)
Fig.5: Hybridised molecules are shown on the right part of the GUI (output part). The track is kept of the parent MED-Portion chemical moieties. Different basic algorithms are available and are based on matching atoms and by discarding unmatching atoms. Hybridisation is done pairwise as: all input to the query molecule (phenylamide).
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