# AI for Drug Discovery

## Course overview <a href="#course-overview" id="course-overview"></a>

The course will contain a combination of lectures and hands-on exercises:

* Keynote Lectures: a presentation by Ersilia mentors, introducing key concepts that we will put into practice during the day.
* Skills Workshop: a hands-on training where the course facilitators will walk the participants through a specific ML exercise.
* Breakout: participants will be divided in small groups to complete an exercise related to the skills workshop followed by group discussions where each group will give a short (10 min) presentation on their breakout activity.

#### Course Contents <a href="#course-contents" id="course-contents"></a>

<table data-full-width="true"><thead><tr><th width="91.41015625">Schedule</th><th>Session 1</th><th>Session 2</th><th>Session 3</th><th>Session 4</th><th>Session 5</th></tr></thead><tbody><tr><td>9:00-10:30</td><td><a href="https://forms.gle/YkqVpMDFSbifhh8F8">Pre-course survey</a><br><a href="https://drive.google.com/file/d/1fvtJKi6uj3VL0845iVLa8PHsO8tS9n91/view?usp=drive_link">Welcome slides</a></td><td><a href="https://drive.google.com/file/d/1qQcZIZ0UbI75sXwoiA4Ke4a8qRY62dee/view?usp=drive_link">Keynote lecture</a><br><a href="https://www.menti.com/al7hok16jgm8">Mentimeter</a></td><td><a href="https://drive.google.com/file/d/11XiqKhm_KANPyYSOa6PCnq-iPhGqWqCT/view?usp=drive_link">Keynote lecture</a><br><a href="https://www.mentimeter.com/app/presentation/al35wt62odevbw9jsy3xqf636cqd7anb/edit?source=share-modal">Mentimeter</a></td><td><a href="https://drive.google.com/file/d/1UWZVDM-MD8uo1uPe5LwumeF-FthoJAsd/view?usp=drive_link">Breakout task 2</a></td><td><a href="https://drive.google.com/file/d/1ZFyPW3g_vYk-WhEtr3ISx7smpMVuCbVz/view?usp=drive_link">Keynote lecture</a><br><a href="https://forms.gle/uoPLkrpN8J2uBDva8">End-course survey</a></td></tr><tr><td>11:00-13:00</td><td><p><a href="https://drive.google.com/drive/folders/1YgnuXlSEZg8ms_aaGJ3Wb4J_jQqDvlso?usp=drive_link">Presentations folder</a></p><p><a href="https://drive.google.com/drive/folders/1YgnuXlSEZg8ms_aaGJ3Wb4J_jQqDvlso?usp=drive_link">Example presentation</a></p></td><td><p><a href="https://drive.google.com/file/d/1uYX74Y-zAn2sN8B1CON3i6VUYTtKaTbR/view?usp=drive_link">Hands-on intro</a><br><a href="https://drive.google.com/drive/folders/1YpD6eRzRf3WJOsI5FUcvvQI0z8Dz3BUJ?usp=drive_link">Datasets</a></p><p><a href="https://drive.google.com/drive/folders/1DUC1_8zHfaRql92ldKPDwKFKmUgZHvC9?usp=drive_link">Example analysis</a></p></td><td><a href="https://drive.google.com/file/d/1AH0ZlRsY_3cHH4rmasNagj4ime9mzf1R/view?usp=drive_link">Slides</a><br><a href="https://drive.google.com/file/d/1_0yOhvOHeAGA5TnQIT43Wzxviy2iAkzw/view?usp=drive_link">Publication</a><br><a href="https://ai2050-day2.streamlit.app/">App</a></td><td><a href="https://drive.google.com/file/d/1WTCF0rAVPNGm9slABOVjZM-p0nu4KX21/view?usp=sharing">Keynote lecture</a><br><a href="https://www.menti.com/alw5jj5dv7u9">Mentimeter</a></td><td><a href="https://forms.gle/vH2H82jbEmD7ffAu8">Office hours form</a></td></tr><tr><td>14:00-16:00</td><td><a href="https://drive.google.com/file/d/1ZWbwmdKPLGb-A3FtAyNJLuVTzoJR3YGp/view?usp=drive_link">Keynote lecture</a><br><a href="https://www.menti.com/alttp8ghzaoh">Mentimeter</a></td><td><a href="https://drive.google.com/drive/folders/1zeBq6kIOW_rX9T6RVUq0fltPFPNX3EN4?usp=drive_link">Precalculated results</a></td><td><a href="https://drive.google.com/drive/folders/1jGxwYXQDGw711f7vOHghruIjkia32rJA?usp=drive_link">Publications</a></td><td><a href="https://ai2050-day3.streamlit.app/">App</a><br><a href="https://docs.google.com/spreadsheets/d/1AoDe3dDqU49RldpPg-dcnrnI5BCP7syGycpyR4TPaWk/edit?usp=sharing">Selected candidates</a></td><td>Office hours</td></tr></tbody></table>

{% hint style="info" %}
Please fill in the [participants list](https://docs.google.com/spreadsheets/d/1zdY7NiQULpLMYEsUd2l_3gcp6j9EotztwUAA-ZguOz4/edit?usp=sharing) for the facilitators before the start of the course and the [media release form](https://forms.gle/FseCcrtXVQU6s78QA)
{% endhint %}

### Important links <a href="#important-links" id="important-links"></a>

In case you need further information to follow the course, be sure to check the following:

* General IMPM seminar [slides](https://drive.google.com/file/d/1CFP36PN3QCSOLR4pIfFhqCDF-d-tk4OH/view?usp=drive_link) from Tuesday, 14th October.
* Ersilia Model Hub: list of all [available models](https://ersilia.io/model-hub).
* Ersilia Model Hub: [self-service](https://github.com/ersilia-os/ersilia-self-service) on GitHub (requires a GitHub account, allows to run online predictions for all models).
* Ersilia Model Hub: fast online [deployment](https://hub.ersilia.io/) for selected models.
* Ersilia Model Hub: [local installation](https://github.com/ersilia-os/ersilia) documentation (only expert users).
* [​Publications](https://drive.google.com/drive/folders/1jGxwYXQDGw711f7vOHghruIjkia32rJA?usp=drive_link) referred to during the workshop.
* [​Datasets](https://drive.google.com/drive/folders/1A8wGxpB3woGAaBoTTKqfJLeWqXtx3RVc?usp=sharing) required for the workshop.

## Funding

This course is part of the Merck Schistosomiasis Research Grant awarded to Prof. Justin Komgep Nono (IMPM) in collaboration with the University of Northumbria (Prof. Emile R. Chimusa), CERA (Dr. Irenéé Domkam) and Ersilia (Drs. Miquel Duran-Frigola and Gemma Turon).


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