molecule-one / mlinpl-23-workshops

Workshop for MLinPL 2023 on de novo drug discovery with synthesizability in mind.

Generative drug discovery: a practical introduction

Code support workshops run at the MLinPL 2023 conference. The workshops are centered around submitting compounds to a leaderboard using various strategies.

Features

1. Leaderboad with server for scoring compounds for three proteins (DRD2, GSK3b, JNK)

2. Three strategies to generate compounds: random exploration, mutation based, machine learning based

Components

1. Exercise notebook: exercises for workshop.

2. Server README.md: information on using the server behind

3. Solution implementation: implementation of solutions