Tootfinder

Pharmacophore-Guided Generative Design of Novel Drug-Like Molecules
Ekaterina Podplutova, Anastasia Vepreva, Olga A. Konovalova, Vladimir Vinogradov, Dmitrii O. Shkil, Andrei Dmitrenko
https://arxiv.org/abs/2510.01480

Pharmacophore-Guided Generative Design of Novel Drug-Like Molecules
The integration of artificial intelligence (AI) in early-stage drug discovery offers unprecedented opportunities for exploring chemical space and accelerating hit-to-lead optimization. However, docking optimization in generative approaches is computationally expensive and may lead to inaccurate results. Here, we present a novel generative framework that balances pharmacophore similarity to reference compounds with structural diversity from active molecules. The framework allows users to provide…