IconRandom forest 

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

IconMCSS 1 

Create all possible MCS groups and list the groups identified. Inspect the compounds in the first group and list the compounds that aren't included in this […]

IconMissing Loop Refinement 

Refine all the loops that were added using 'Fill loops' option in the Protein Preparation node and then compare it with initial stucture.

IconBioisosteres 

Bioisosteres - in LiveDesign Replace functional groups of each LiveReport ligand with bioisosteres, generating all the single replacements. The […]

IconOutput column structure 

Illustrate the Output column structure options (output only, input plus output, and output replaces input). The workflow also demonstrates a potential […]

IconValidate parameters 1-3 

Prepare and concatenate a set of co-crystallized, known active, and inactive compounds. Dock them with Glide SP and XP to compare the results using an […]

IconSubstructure 1 

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: […]

IconRun PyMOL 1-2 

Display structure in PyMOL. Run PyMOL commands and save the modified structures. Raytrace views and save the images. [Requires: Maestro, PyMOL] […]

IconDatabase analysis 1 

Assess the coverage of a database from the distribution of the distance to the nearest neighbor of each molecule in the database. List the three most […]