Artificial intelligence (AI)-aided drug design has demonstrated
unprecedented effects on modern drug discovery, but there is still
an urgent need for user-friendly interfaces that bridge the gap between
these sophisticated tools and scientists, particularly those who are
less computer savvy. Herein, we present DrugFlow, an AI-driven one-stop
platform that offers a clean, convenient, and cloud-based interface
to streamline early drug discovery workflows. By seamlessly integrating
a range of innovative AI algorithms, covering molecular docking, quantitative
structure–activity relationship modeling, molecular generation,
ADMET (absorption, distribution, metabolism, excretion and toxicity)
prediction, and virtual screening, DrugFlow can offer effective AI
solutions for almost all crucial stages in early drug discovery, including
hit identification and hit/lead optimization. We hope that the platform
can provide sufficiently valuable guidance to aid real-word drug design
and discovery. The platform is available at https://drugflow.com.