Скачать или смотреть VeGA: A Transformer-Based Tool for Generative Chemistry

Today, we’re going to have a quick look at VeGA (Versatile Generative Architecture), a Transformer-based generative model for molecular design. It enables efficient fine-tuning and de novo generation of bioactive compounds.

VeGA was developed by Pietro Delre and Antonio Lavecchia and published in J. Chem. Inf. Model., September 2025. The article is titled: "VeGA: A Versatile Generative Architecture for Bioactive Molecules across Multiple Therapeutic Targets."

🧪 In this video, we’ll walk through a practical example using Factor X, a key target in blood coagulation. I’ve skipped the installation process, as it’s clearly explained on the project’s GitHub page. Here’s the plan:

a) Fetch bioactive compounds from ChEMBL, easily done using DataWarrior (Check out my other tutorials on how to use it, here on the channel).

b) Fine-tune the VeGA foundation model using these compounds.

c) Use the best performing fine-tuned model to generate novel molecules targeting Factor X.

d) Dock the generated compounds using DataWarrior (I’ve got a simple tutorial on docking with DataWarrior as well).

🔬 This workflow demonstrates how VeGA can be used effectively in computational drug discovery, showing promising results and highlighting how such tools can spark new ideas.

🔗 Try it yourself: https://github.com/piedelre93/VeGA-fo...

🤖🎙️🌀 Narrated with Chatterbox TTS, an AI voice model built in Python and custom-tuned on my own voice, slightly robotic, occasionally confused, but always delivering real science stories❗

#DrugDiscovery #GenerativeChemistry #AI