Makya Filters allow you to filter the generated molecules using a large number of available criteria, such as their physicochemical properties, structural constraints, existing 3D interactions in the protein binding pocket, or rewards and scores.
Descriptors
Select ranges of desired values for a wide range of physicochemical characteristics computed from RDKit.
Substructures
Specify required substructures (that all the filtered molecules should have) or forbidden substructures (that none of the filtered molecules should have) in the form of manually sketched structures or SMARTS strings.
3D Interactions
Specify required or forbidden 3D interactions made by generated molecules with the protein pocket's aminoacid residues. Select interactions based on their type.
Results
Filter molecules based on the rewards (QSAR, 3DLB, 3DSB...) and advanced Iktos scores computed during generation.
Saving Filters
Filters can be saved as a preset for future convenience.