To efficiently screen databases of one million compounds or more, a new speed mode, HTVS (high throughput virtual screening) for Glide is now available. New parameters have been derived to accelerate database screening relative to SP by 7 to 10 times with a moderate loss in accuracy. Parameters tuned for speed include settings that affect conformation generation, pose selection, and minimization, while the SP scoring function remains unchanged.

At the 7x setting, the enrichment factor typically degrades by approximately 10% for the top 1% of the ranked database; while the faster setting, 10x, results in approximately 25% loss in enrichment. Docking accuracy, in terms of RMSD from the native co-crystallized structure, is also slightly lower at these settings, with an average loss of approximately 25% for the 7x setting.

The new HTVS mode is available from the command line using the htvs_glide.pl script. Starting with a Maestro-written input file for an SP Glide docking job, the script will run Glide using modified parameters appropriate to achieve the specified level of performance. Running the script with the '-h' command-line flag will display usage information.

Please visit the Script Center to download the htvs_glide.pl script.

If you have any questions about the htvs_glide.pl script or any other Schrodinger products, please send an email to help@schrodinger.com.