Ligand Preparation Updates & Roadmap
Upcoming
Ligand alignment
- Takes an input SDF structure for a reference ligand in its receptor bound state and a series of unbound SDFs or SMILES for the remaining ligands
- Only need one 3D structure for your set of ligands to generate a good starting structure for QUELO or QuValent.
Review all unique conformations found for each ligand and select the best structure
- Visualize each unique conformer in 3D and its overlap with the reference ligand
- Provides total control over conformer selection, allowing user to select the best conformer if the lowest energy or best overlap conformer is not preferred
Automatic conformer selection based on lowest energy or greatest overlap
- Simultaneously select lowest energy conformer or conformer with greatest MCS with reference for all ligands
- Speeds up selection of aligned ligand structures