de-novo-drug-design topic

Research repo for AI aided drug discovery, de novo drug development and related topics

yataobian

De Novo Drug Design with RNNs and Transformers

CDDLeiden

Code for paper on automation of discovery and synthesis of targeted molecules: https://iopscience.iop.org/article/10.1088/2632-2153/abe808

PaccMann

Code pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(21)00237-6

PaccMann

Open source code for DyScore

YanjunLi-CS

Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.

CDDLeiden

Python-based GUI to collect Feedback of Chemist in Molecules

JanoschMenke

Systemic Evolutionary Chemical Space Exploration for Drug Discovery

KeenThera

The official codebase of the paper "Chemical language modeling with structured state space sequence models"

molML