POSIT - Ligand Guided Small Molecule Posing¶
POSIT - Ligand Guided Small Molecule Posing is a tool to pose multiple ligands against multiple receptors. POSIT works best when fitting to a collection of co-crystal ligands, however, it can also be used for single ligand targets. Each pose that POSIT generates is analyzed with a simple heuristic and marked with a probability.
The minimal inputs into POSIT are protein receptor(s) and smiles strings of ligand molecules to pose.
Output from the POSIT floe consists of pose structures of the input ligands, associated probabilities, protein-ligand clash information and interaction energies.
Running POSIT with multiple receptors requires careful consideration of the hardwire memory limits. The memory requirement increases with the number of receptors. The default setup is sufficient when the number of receptors is ~100 or less. Please contact firstname.lastname@example.org for help, is case when you want to run this floe with more receptors than 100.
Extra Required Parameters
- Ligand Database (data_source) : Dataset containing the ligand molecules to generate pose
- Output Dataset (dataset_out) : Output dataset of successful calculationsDefault: Output for POSIT - Ligand Guided Small Molecule Posing
- Failed Dataset (dataset_out) : Output dataset of failed calculationsDefault: Failed Output for POSIT - Ligand Guided Small Molecule Posing
- Receptors (data_source) : Dataset containing the receptors