GeoDirDock: Guiding Docking Along Geodesic Paths

no code implementations • 9 Apr 2024 • Raúl Miñán, Javier Gallardo, Álvaro Ciudad, Alexis Molina

This work introduces GeoDirDock (GDD), a novel approach to molecular docking that enhances the accuracy and physical plausibility of ligand docking predictions.

Blind Docking Denoising +1

Optimizing Drug Design by Merging Generative AI With Active Learning Frameworks

no code implementations • 4 May 2023 • Isaac Filella-Merce, Alexis Molina, Marek Orzechowski, Lucía Díaz, Yang Ming Zhu, Julia Vilalta Mor, Laura Malo, Ajay S Yekkirala, Soumya Ray, Victor Guallar

To improve the applicability domain of GM methods, we have developed a workflow based on a variational autoencoder coupled with active learning steps.

Active Learning Drug Discovery