Attendees & Time
- John Irwin
- Sarah Boyce
- Peter Kolb
- Rafaela Ferreira
- Alessandro Nascimento
- Denise Teotico
- Gabe Rocklin
- Oliv Eidam
- Hao Fan
- Francesco Colizzi
Date: July 09, 2008, 4:00pm-5:20pm
Next DUM on August 06, 2008 at 4pm
John: getrandom.pl program (and website) to select molecules randomly from ZINC. If run directly, this program should be executed on korn or any other machine that has access to ZINC.
John: rebuildit2.pl to rebuild pre-cavitation ZINC entries. This is being hooked behind DOCK Blaster, upload, and subset web services.
John: recently completed ZINC8 release, including a full export of many subsets.
John: loaded lab molecules L99A binders, non-binders, etc. Still in beta - i.e. must be reviewed carefully.
John: a database of natural products is available from the ZINC web site. 90K natural products or derivatives of natural products that are commercially available.
Flexible receptor docking
Sarah reported on how to use receptor flexibility with DOCK.
HEI database generation
Peter talked about the ways to generate a database of high energy intermediates (HEIs).
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