MED-Hybridise Pipeline Pilot component

 

MED-Hybridise is a Pipeline PilotTM component

 

Some features of the MED-Hybridise aplication are integrated into Pipeline PilotTM

   for Lead Discovery >>

   for Lead Optimisation >>

 

MED-Hybridise Pipeline PilotTM component for Lead Discovery

 

 

Input

   MED-Portion chemical moieties in a same 3D reference frame (typically, MED-SuMo output)

Action

   MED-Portions chemical moieties from the input are hybridised together. The generated hybrid molecules are filtered and a new step of hybridisation begins

   Hybrids are potential new leads and can be displayed with the Pipeline PilotTM viewer components (Fig.1)

 Fig.1: HTML molecular viewer from Pipeline Pilot. The molecules shown are generated by MED-Hybridise.

Parameters

   Choose the merging algorithm

   Choose the filtering method

   Choose then number of merging/filtering steps

 

Output

   Pass port : Hybrid molecules in the same 3D reference frame

   The pass port can be plugged to the Pipeline Pilot molecular viewer

 

MED-Hybridise Pipeline PilotTM component for Lead Optimisation

 

 

Input

    MED-Portion chemical moieties positioned in a same 3D reference frame (Typically, MED-SuMo output)

Action

   MED-Portion chemical moieties from the input are hybridised to given chemical moieties defined from a sub-structure file defined in the parameter. Then the hybrids molecules are filtered and only the hybrids containing the sub-structure begin a new step of hybridisation with the input.

   Hybrids are potential new analogues and can be displayed with Pipeline PilotTM viewer components. The substructure used for the hybridisation is shown in red (Fig.1)

 Fig.2: HTML molecular viewer from Pipeline Pilot. The molecules are generated by MED-Hybridise. The substructure used for the hybridisation is shown in red.

Parameters

   Choose the merging algorithm

   Choose the filtering method

   Choose then number of merging/filtering steps

   Define the file containing the substructure

Output

   Pass port : Hybrid molecules in the same 3D reference frame

   The pass port can be plugged to the Pipeline Pilot molecular viewer


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