IconLiveDesign 1-2 

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

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 […]

IconDocking 1-3 

Prepare ligands with LigPrep and dock then with Glide. Inspect the poses, perform RRHO entropy calculation and post-processing with Prime MM-GBSA. Build a […]

IconMCSS 1-2 

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 […]

IconQM Conformational search 1 

Conformers generated with MacroModel are refined with Jaguar. They are then compared in terms of geometry and Boltzmann populations. A KNIME Report designer […]

IconCocrystallized ligand redocking 1 

Extract ligands from a set of PDB protein-ligand complexes. The complexes are then prepared and a Glide grid is generated. Finally, the cocrystallized […]

IconSemiempirical 

Run semi-empirical NDDO quantum chemical optimization and generate surface properties [Requires: Maestro, LigPrep]