IconDatabase preparation 1 

Label compounds from a single vendor. Prepare and filter compounds by various criteria. Based on: Clark, D.E.; Higgs, C.; Wren, S.P.; Dyke, H.J.; Wong, M.; […]

IconTautomer prediction 

Generate the lowest energy tautomers or conformers (or both) for a set of structures, with optional protonation or deprotonation. It ensures that the […]

IconLiveDesign 1 

Structures and properties are retrieved from Live Design. New properties are added to an existing Live report. [Products: Live Design]

IconSubstructure 1-2 

Search a set of structures against a sketched query molecule or SMARTS patterns. Report the compounds that don't pass all the REOS filters. [Requires: […]

IconClustering 1-2 

Cluster structures by fingerprints and inspect the clustering statistics to choose a good number of clusters. Create automatically the optimum number of […]

IconBioluminate 1-3 

The antibody structure can be split into Fc, Fab and Fv domains. The node scans proteins for residues that are candidates for mutation and evaluate the […]

IconRandom forest 

Random forest in LiveDesign Property prediction with a Random forest QSAR model. The workflow is exported as Computational model in […]

IconLibrary design workshop 

Bioisostere and R-group enumeration using custom or predefined isosteres and libraries. Reaction-Based Enumeration to rapidly generate idea molecules with […]