MEDIT SA

MED-Hybridise Pipeline Pilot component

 

MED-Hybridise is a Pipeline Pilot^TM component

 

Some features of the MED-Hybridise aplication are integrated into Pipeline Pilot^TM

   for Lead Discovery >>

   for Lead Optimisation >>

 

MED-Hybridise Pipeline Pilot^TM 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 Pilot^TM 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 Pilot^TM 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 Pilot^TM 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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