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3) important bugfix affecting rigid molecules | 3) important bugfix affecting rigid molecules | ||
Michael Mysinger to talk also about | Michael Mysinger to talk also about [[MUD - Michael's Utilities for Docking]] and [[Automated Database Preparation]]. | ||
===Requests/Improvements=== | ===Requests/Improvements=== | ||
Revision as of 20:10, 29 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 Docking and Automated Database Preparation.
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
Errata
1. The section heading "Errata" is erroneous, and should be "Erratum".
Action Items
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