De Novo Drug Design with RNNs and Transformers

Open source Java-based chemistry library

Working with molecular structures in pandas DataFrames

Create graphics with a hand-drawn, sketchy, appearance

The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)

Language models for drug discovery using torchrl

OpenUI let's you describe UI using your imagination, then see it rendered live.

This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.

A curated list of awesome nocode and lowcode ressources for building software without code.

ORM implementation for the FDA "Orange Book" of drug patents

Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation

FDA Orange Book and other associated datasets

Systemic Evolutionary Chemical Space Exploration for Drug Discovery

add-on to plotly which show molecule images on mouseover!

MIT 20.S947 course on 3D scientific rendering

Write reproducible code for getting and processing ChEMBL

In this project FDA drugs database containing information about drugs approved by US-FDA has been analysed using MS-SQL-SERVER.

Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening

Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"