Kan AI 60% van de farmaceutische R&D vervangen door het ontwerpen en testen van nieuwe geneesmiddelen *in silico* met behulp van generatieve chemie en voorspellende toxiciteitsmodellen ?

Deep learning-modellen zoals AlphaFold hebben al een revolutie teweeggebracht in eiwitvouwing. Generatieve AI stelt nu nieuwe moleculen voor met veelbelovende bindingsaffiniteit—wat de vraag oproept wanneer AI de volledige drug discovery kan overnemen.

Background

As of 2024, AI-driven generative chemistry and predictive toxicity models have made significant strides in accelerating early-stage drug discovery, enabling rapid in silico design and screening of molecular candidates. Techniques such as multi-objective optimization with reinforcement learning (e.g., REINVENT or MolGen) and transformer-based models (e.g., AlphaFold2-informed docking) can propose novel structures with favorable binding affinities and reduced off-target risks. Deep learning models like AlphaFold have already revolutionized protein folding. However, no published source supports the claim that these tools can autonomously replace 60% of traditional pharmaceutical R&D—clinical trials, regulatory filings, and large-scale human trials remain human-led and data-intensive. Current industry practice emphasizes AI as a force multiplier in hit discovery and lead optimization rather than a wholesale replacement of R&D workflows.