DUMM2: Difference between revisions
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== Software updates == | == Software updates == | ||
=== getrandom.pl === | === getrandom.pl === | ||
''John:'' getrandom.pl program (and website) to select molecules randomly from ZINC. | ''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. | ||
===rebuildit2.pl=== | ===rebuildit2.pl=== | ||
''John:'' rebuildit2.pl to rebuild pre-cavitation ZINC entries. This is being hooked behind DOCK Blaster, upload, and subset web services. | ''John:'' rebuildit2.pl to rebuild pre-cavitation ZINC entries. This is being hooked behind DOCK Blaster, upload, and subset web services. | ||
===Requests/Improvements=== | |||
== Database updates == | == Database updates == | ||
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''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. | ''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. | ||
=== | == Varia == | ||
===Flexible receptor docking=== | |||
''Sarah'' reported on how to use receptor flexibility with DOCK. | |||
== | ===HEI database generation=== | ||
''Peter'' talked about the ways to [[How to generate a HEI database|generate a database of high energy intermediates]] (HEIs). | |||
== Action Items == | == Action Items == | ||
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[[Category:DUMM]] | [[Category:DUMM]] | ||
back to [[ | → back to [[Dock Users' Meeting Minutes (DUMM)|DUMM main page]] | ||
Latest revision as of 20:11, 8 October 2012
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
Hardware updates
Software updates
getrandom.pl
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.
rebuildit2.pl
John: rebuildit2.pl to rebuild pre-cavitation ZINC entries. This is being hooked behind DOCK Blaster, upload, and subset web services.
Requests/Improvements
Database updates
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.
Varia
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).
Action Items
→ back to DUMM main page