IconValidate parameters 1 

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 […]

IconWatermap 1 

A Watermap job is submitted and the map inspected in Maestro. It could be run on several complexes in one run.

IconADME 

ADME in LiveDesign ADME properties are calculated with QikProp. The workflow is exported as Computational model in LiveDesign. TAGS: […]

IconLibrary design workshop 

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

IconDiversity 

Pick diverse molecules from a library and inspect the structures. [Requires: Canvas]

IconReaders and Writers 

Read and write structure files. Read a list of PDB files from a directory. [Requires: Maestro] See also: - Docking - Grid generation: Glide grid […]

IconEnsemble docking 

Ensemble docking in LiveDesign Ensemble docking in 2 binding site conformations and the best scoring conformation is reported along with the […]

IconFEP analysis 2 

An overview (predictions along with the ligand 2D structures) of a set of single edge FEP calculations is given as well as analysis details (including […]

IconReaction-based enumeration 

Enumerate structures by substitution of R groups in the reactants and products of a single- or multi-step reaction. It is also use for Core hopping.