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''Pascal'': /raid6 is now mounted on the QB3 cluster and can be found in /bks/raid6 there. | ''Pascal'': /raid6 is now mounted on the QB3 cluster and can be found in /bks/raid6 there. | ||
''John'': Various changes in ZINC, documented on my blog http://docking.org/. Highlights: | |||
* Use of Epik to compute more sensible protonation states and tautomers. First thing being fixed is those ridiculous di-amine cations. Thanks to Christian, Sarah, Michael, Pascal for enabling this. | |||
* Lead-like and fragment-like re-definition; new subsets in progress | |||
* over 1M compounds depleted (removed) from ZINC due to no longer being available. | |||
* correspondingly, millions of new compounds have been added to ZINC. | |||
* talk about the "catalog explosion problem" raised by Denise. | |||
* ZINC9 will appear in January. I am taking requests. | |||
* "dock68" version. We will release "dock69" to coincide with this meeting. | |||
== Varia == | == Varia == | ||
Revision as of 21:24, 27 October 2008
Attendees & Time
Date: October 29, 2008, 3:00pm -
Next DUM on DDD
Hardware updates
Software updates
Michael Mysinger to talk about improvements to DOCK: 1) account for solvation during minimization and in single mode 2) improvements to scoreopt_so 3) important bugfix affecting rigid molecules
Michael Mysinger to talk also about MUD (Michael's utilities for DOCK).
Requests/Improvements
Database updates
Pascal: /raid6 is now mounted on the QB3 cluster and can be found in /bks/raid6 there.
John: Various changes in ZINC, documented on my blog http://docking.org/. Highlights:
- Use of Epik to compute more sensible protonation states and tautomers. First thing being fixed is those ridiculous di-amine cations. Thanks to Christian, Sarah, Michael, Pascal for enabling this.
- Lead-like and fragment-like re-definition; new subsets in progress
- over 1M compounds depleted (removed) from ZINC due to no longer being available.
- correspondingly, millions of new compounds have been added to ZINC.
- talk about the "catalog explosion problem" raised by Denise.
- ZINC9 will appear in January. I am taking requests.
- "dock68" version. We will release "dock69" to coincide with this meeting.
Varia
Action Items
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