ETHmodlab

virtual_libraries

Supporting code for the paper «Generative molecular design in low data regimes»

BIMODAL

Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).

dragonfly_gen

De novo drug design with deep interactome learning

molecular_design_with_beam_search

de_novo_design_RNN

Code for "De novo molecular design with chemical language models"

lsfml

Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning

molgrad

Coloring molecules with explainable artificial intelligence

hybridCLMs

Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»

scaffold_hopping_whales

Code to perform scaffold hopping and virtual screening using WHALES descriptors.

whales_descriptors

python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors

bcpaff

Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning

LSTM_peptides

Long short-term memory recurrent neural networks for learning peptide and protein sequences to later design new, similar examples.

rna_binding

Translating from Proteins to Ribonucleic Acids for Ligand-Binding Site Detection

ai-on-a-chip

This code was written for the publication "Combining generative artificial intelligence and on-chip synthesis for de novo drug design"

rescoss_logp_ml

CLM_perplexity

modlAMP

Python package for peptide sequence generation, peptide descriptor calculation and sequence analysis.

compress_fingerprints

Autoencoder compression of fingerprints

delfta

Δ-QML for medicinal chemistry

ETHmodlab.github.io

minisci

Identifying opportunities for late-stage C-H alkylation with in silico reaction screening and high-throughput experimentation

modlab_pages_theme

ProteinLatentSpaces