Generative Glide - Advanced Settings Pane
Configure advanced options for a Generative Glide workflow.
To display this pane:- click the Advanced Settings link in the Generative Glide - Hit Discovery (Beta) Panel
- Features
- Additional Resources
Generative Glide - Advanced Settings Pane Features
- Settings section
General settings for molecule filtering and sampling.
- Excluded substructures file path and Browse button
Browse for a SMARTS file (
.txt,.sma) containing substructures to exclude from generated molecules. Each line should contain a SMARTS string as the first whitespace-delimited field. Lines starting with#and blank lines are ignored. Invalid SMARTS strings are flagged before the job is submitted.- Out of library sample option and text box
Select this option to collect a sample of generated molecules that are not in the Bloom filter library. Specify the number of out-of-library molecules to collect. The default is 10,000.
- Glide advanced settings section
Advanced configuration for Glide docking behavior.
- Enable Glide MQ option
Select this option to enable Glide multi-queue docking, which uses ZeroMQ-based job distribution. This can improve throughput on certain cluster configurations.
- Extra docking config file path and Browse button
Browse for an additional Glide input file (
.in,.inp) with extra docking configuration settings.- Glide Constraints link
Click this link to open the Glide Constraints dialog box, where you can set up receptor, shape, and torsional constraints for docking. A grid file must be loaded before opening this dialog. If constraint keywords are also present in the Extra docking config file, the constraints set in this dialog overwrite those from the file.