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 […]
Pick diverse molecules from a library and inspect the structures. [Requires: Canvas]
Split protein multimers by chain ID and align binding sites. [Requires: Maestro]
Structures and properties are retrieved from Live Design. New properties are added to an existing Live report. [Products: Live Design]
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.
Several antibody models are built using Bioluminate starting from the heavy and light chain sequences. Sequences can be read from an XLS spreadsheet. […]
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 […]
Align the binding site, and prepare PDB structures, generate the Glide grids and write them to disk. Analyze the protein-ligand complex composition and […]
[Version: 6.8 Requires: Maestro, PyMOL Keywords: PyMOL, visualization]
Run a semi-empirical and a Jaguar optimization job. Display the ligand ESP charges in Maestro. [Requires: LigPrep, Jaguar]