|Date:||07.11.2019 9:30 - 08.11.2019 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.|
|Lecturers:|| Dr. Stephan Ehrlich |
|Participation includes all materials, lunches as well as morning and afternoon coffees.|
The first day of the workshop will be an introduction on using the Schrödinger Maestro Suite for small molecule drug discovery. It does not require prior experience of Maestro.
The second day focuses on advanced features of Maestro and require knowing at least the basics of the platform.
It is possible to participate on either of the days or both. If there is interest (select this option in registration), we will also provide a video stream of the lectures for remote participation, but there will be only limited support for doing hands-on parts remotely.
We are currently planning a separate event to focus on the Maestro materials science modelling capabilities later this year.
You can also request topics in the registration form.
The registration closed on 29th October, but you can still join to follow a video stream of the lectures also remotely, but unfortunately we will not be able to support doing the hands-on remotely. You can install and test your setup in here: http://zoom.us/test and a link to join the stream from this link https://cscfi.zoom.us/j/984569891.
The first day is an introduction to Maestro, and does not require prior experience on using it. The second day covers advanced features and prior experience on using Maestro is expected and while beginners are welcome, priority will be given for those with prior experience.
Thursday 7th November 09:30-17:00 Introduction to Maestro (for beginners)
A hands-on workshop on Schrödinger tools aimed at novices. Topics will include hands-on introductions to our Maestro interface, target and ligand preparation, and small molecule docking with Glide. If time allows, we will also have a closer look at ligand based design using pharmacophores with Phase. The day will be concluded with a Q&A session.
Friday 8th November 09:30-16:00: High throughput virtual screening and virtual library design (Intermediate to advanced)
On demand, synthesizable screening libraries are reaching billions of compounds, and smart enumeration of synthetically tractable libraries can easily reach that order of magnitude as well.
To virtually screen such massive libraries using 3D information within drug discovery timelines, the use of GPU-based shape screening methods have demonstrated considerable benefits.
The second day will cover our latest developments in reaction based enumeration, and an open part where participants will apply our virtual screening tools including Phase, Glide, Prime MM-GBSA and the recently developed GPU based Shape screening in a drug design case study.
We will conclude with scientific presentation of Schrodinger's latest effort to combine enumeration of synthetically feasible libraries, large scale free energy calculations with FEP and machine learning.