# Welcome

In this AI2050 H3D In-House Workshop, you will learn the basics of AI applied to drug discovery, from chemical data management to generative chemistry models.

## Jump right in

<table data-view="cards"><thead><tr><th></th><th></th><th data-type="content-ref"></th><th data-hidden data-card-cover data-type="files"></th><th data-hidden></th><th data-hidden data-card-target data-type="content-ref"></th></tr></thead><tbody><tr><td><strong>Current tools at H3D</strong></td><td>Learn about the StarDrop ecosystem and other tools already available at H3D</td><td><a href="/pages/CyH2xJQs9yWJ1S8BYNav">/pages/CyH2xJQs9yWJ1S8BYNav</a></td><td></td><td></td><td><a href="/pages/CyH2xJQs9yWJ1S8BYNav">/pages/CyH2xJQs9yWJ1S8BYNav</a></td></tr><tr><td><strong>Basic concepts in AI for drug discovery</strong></td><td>Learn how to predict activities and properties of your compounds of interest</td><td><a href="/pages/JjjojIyKxaiBPzzLwvtg">/pages/JjjojIyKxaiBPzzLwvtg</a></td><td></td><td></td><td><a href="/pages/7aUFmnCMx9m4smGncsXL">/pages/7aUFmnCMx9m4smGncsXL</a></td></tr><tr><td><strong>Generative models and synthesis planning</strong></td><td>Try novel tools to generate and evaluate new compounds, including synthesis planning and scaffold hopping</td><td><a href="/pages/GPbHTKPJR81Ai3rQwTGN">/pages/GPbHTKPJR81Ai3rQwTGN</a></td><td></td><td></td><td><a href="/pages/JjjojIyKxaiBPzzLwvtg">/pages/JjjojIyKxaiBPzzLwvtg</a></td></tr></tbody></table>

## Facilitators

This short course is facilitated by experts from [H3D](https://h3d.uct.ac.za/), [Ersilia](https://ersilia.io/) and [Connor Coley](https://coley.mit.edu/)'s lab at MIT. Feel free to reach out to the facilitators if you have any questions or concerns!

* Jason Hlozek (H3D): <jason.hlozek@uct.ac.za>
* André Horatscheck (H3D): <andre.horatscheck@uct.ac.za>
* Jenna Fromer (MIT): <jfromer@mit.edu>
* Jihye Roh (MIT): <jroh99@mit.edu>
* Kento Abeywardane (MIT): <kento@mit.edu>
* Arnau Comajuncosa-Creus (Ersilia): <arnau@ersilia.io>
* Miquel Duran-Frigola (Ersilia): <miquel@ersilia.io>

The workshop has been organized and coordinated by:

* Nicola Elliott-Wong (H3D Foundation): <nicola.elliott-wong@h3dfoundation.org>

## Schedule

The workshop will be held at [The Old Biscuit Mill](https://theoldbiscuitmill.co.za/) (Cape Town, South Africa).

### Thursday 19 June

| Time        | Title                                                                                                              | Facilitators |
| ----------- | ------------------------------------------------------------------------------------------------------------------ | ------------ |
| 13h00-13h30 | Registration                                                                                                       | NE           |
| 13h30-15h00 | [Session 1.1](/ersilia-workshops/ai2050-h3d-in-house-workshop/schedule/day-1/session-1.1.md): StarDrop             | AH           |
| 15h00-15h30 | Tea break ☕️                                                                                                       |              |
| 15h30-17h00 | [Session 1.2](/ersilia-workshops/ai2050-h3d-in-house-workshop/schedule/day-1/session-1.2.md): StarDrop (continued) | AH           |

### Friday 20 June

| Time        | Title                                                                                                                                                                                        | Facilitators |
| ----------- | -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | ------------ |
| 08h30-09h00 | Registration                                                                                                                                                                                 | NE           |
| 09h00-10h30 | [Session 2.1](/ersilia-workshops/ai2050-h3d-in-house-workshop/schedule/day-2/session-2.1.md): Introduction to AI modeling concepts, in-house H3D models, and running predictions in StarDrop | JH           |
| 10h30-11h00 | Tea break ☕️                                                                                                                                                                                 |              |
| 11h00-12h30 | [Session 2.2](/ersilia-workshops/ai2050-h3d-in-house-workshop/schedule/day-2/session-2.2.md): Ready-to-use AI models for drug discovery with the Ersilia Model Hub                           | ACC, MDF     |
| 12h30-13h30 | Lunch 🥪                                                                                                                                                                                     |              |
| 13h30-15h00 | [Session 2.3](/ersilia-workshops/ai2050-h3d-in-house-workshop/schedule/day-2/session-2.3.md): Third-party models. Predicting ADMET properties (and more) for your compounds of interest      | ACC, MDF     |
| 15h00-15h30 | Tea break ☕️                                                                                                                                                                                 |              |
| 15h30-17h00 | [Session 2.4](/ersilia-workshops/ai2050-h3d-in-house-workshop/schedule/day-2/session-2.4.md): In-house models. AI tools for H3D. How to use them and how to contribute                       | ACC, MDF     |

### Monday 23 June

| Time        | Title                                                                                                                                                      | Facilitators |
| ----------- | ---------------------------------------------------------------------------------------------------------------------------------------------------------- | ------------ |
| 8h30-9h00   | Registration                                                                                                                                               | NE           |
| 9h00-10h30  | [Session 3.1](/ersilia-workshops/ai2050-h3d-in-house-workshop/schedule/day-3/session-3.1.md): Interactive synthesis planning with ASKCOS                   | JF, KA, JR   |
| 10h30-11h00 | Tea break  ☕️                                                                                                                                              |              |
| 11h00-12h30 | [Session 3.2](/ersilia-workshops/ai2050-h3d-in-house-workshop/schedule/day-3/session-3.2.md): Automatic synthesis planning and pathway ranking with ASKCOS | JF, KA, JR   |
| 12h30-13h30 | Lunch 🥪                                                                                                                                                   |              |
| 13h30-15h00 | [Session 3.3](/ersilia-workshops/ai2050-h3d-in-house-workshop/schedule/day-3/session-3.3.md): Synthesis-constrained molecular generation                   | JF, KA, JR   |
| 15h00-15h30 | Tea break  ☕️                                                                                                                                              |              |
| 15h30-17h00 | [Session 3.4](/ersilia-workshops/ai2050-h3d-in-house-workshop/schedule/day-3/session-3.4.md): Ligand-hopping with generative models                        | JF, KA, JR   |

## Materials and more

You will find the specific materials in each of the session's page. For your convenience, all materials can be found in [this Google Drive folder](https://drive.google.com/drive/folders/1si0lA3RtKFQdrLJ6DJqYWuBQEiF_6uhC?usp=sharing) (view only).

In addition, feel free to check:

* The [Ersilia Model Hub](https://github.com/ersilia-os/ersilia) for ready-to-use models.
* [Connor Coley's group website](https://coley.mit.edu/), for more tools for AI in drug discovery.

## Acknowledgements

This workshop is supported by the AI2050 Schmidt Sciences Collaboration Fund awarded to Kelly Chibale and Connor Coley.

<figure><img src="/files/igrmO98d3S2xcLl41aMJ" alt="" width="375"><figcaption></figcaption></figure>


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