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maestro-2016

Schrödinger Maestro 11 - New Interface
Date: 27.10.2016 10:00 - 27.10.2016 16:00
Location details: The event is organised at the CSC Training Facilities located in the premises of CSC at Keilaranta 14, Espoo, Finland. The best way to reach us is by public transportation; more detailed travel tips are available.
Language: english-language
lecturers: Dr. Jianxin Duan Dr. Amr Ragab
Price:
  • free-price-finnish-academics.
  • free-price-others.
The fee covers all materials and afternoon coffee, but not lunch.
registration-closed
Currently, all 24 seats have been reserved, but as some seats may be freed, you can register for waiting list. In every case, it is possible to participate remotely via Adobe Connect Pro, see the event description on the left. The seats are filled in the registration order. Unlimited number of participants can join for the Adobe Connect Pro stream. If you cannot attend, please cancel your registration.

The Maestro GUI has been updated. Learn from Schrödinger specialists on how to exploit the new possibilities. You can also suggest other topics to be covered in the workshop and of course also ask detailed questions on site. The workstations will have the latest version of Maestro installed, but you can also work on taito.csc.fi or on your own laptop. See below for the suggested topics.

You can also participate remotely via Adobe Connect Pro. To follow the presentation, you need to make some simple preparations. Please follow the instructions in this link.  Very limited support can be given when the presentations have started so please test your setup in advance. Join the Workhop in here: https://connect.funet.fi/courses

Program
New Maestro 11
 
Ligand-based Drug Design, New Phase
  • Perceptions of intuitive and interpretable pharmacophores from a  selection of actives and inactives.
  • Generation of pharmacophores using protein structures
  • Fast and reliable database generation and screening
  • Case study - Pharmaceutical target
Desmond molecular dynamics with GPGPUs
Demo about running Desmond molecular dynamics jobs on the GPGPU nodes of taito.csc.fi. One GPGPU gives more performance than 24 Haswell cores i.e. a full node!
 
Q&A
Questions regarding any topics, e.g. QSAR or Structure based design are also welcome!
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