De novo drug design

Generating new chemical entities for chemical biology and drug discovery

Natural products

From bioactive natural products to druglike molecules by computational design

Polypharmacology

Drugs of the future: designing target selectivity, predicting metabolism and potential side-effects

MODLAB - The Molecular Design Laboratory

The Molecular Design Laboratory (MODLAB) develops and implements new concepts, algorithms, and software for the rapid identification of bioactive molecules and pharmaceutical lead structures.

We envision a future where artificial intelligence (AI)-supported technologies enable sustainable, high-quality drug discovery, accelerate the development of safe, effective, and affordable treatments, optimize therapies, and ultimately improve patient outcomes.

De novo drug design with DRAGONFLY

Pioneering protein structure-based de novo molecular design through generative artificial intelligence.

external page: Publication in Nature Communications

Predicting chemical reactions with AI

MODLAB and Roche Pharma jointly develop AI for drug functionalization and reaction prediction.

external page: Publication in Nature Chemistry

Multi-task learning in drug discovery

A fresh perspective on predictive machine learning and AI for multi-dimensional drug discovery and design.

external page: Publication in Nature Machine Intelligence

Mind & machine in molecular design

Medicinal chemists are now ready to embrace AI-based concepts. Read our early Perspective from 2019!

external page: Publication in Nature Machine Intelligence

The dawn of a new era in medicinal chemistry

AI is transforming drug discovery. See our seminal 2020 Perspective to discover its origins.

external page: Publication in Nature Reviews Drug Discovery

The walk of the machines in drug discovery

Drug discovery is an incredibly complex task. Read about lab automation and chemistry-savvy machine intelligence.

external page: Publication in Nature Reviews Drug Discovery