Publications in collaboration with researchers from University of Edinburgh (6)

2024

  1. AutoDock-SS: AutoDock for Multiconformational Ligand-Based Virtual Screening

    Journal of Chemical Information and Modeling, Vol. 64, Núm. 9, pp. 3779-3789

  2. Exploring Tau Fibril-Disaggregating and Antioxidating Molecules Binding to Membrane-Bound Amyloid Oligomers Using Machine Learning-Enhanced Docking and Molecular Dynamics

    Molecules (Basel, Switzerland), Vol. 29, Núm. 12

2023

  1. From intuition to AI: evolution of small molecule representations in drug discovery

    Briefings in bioinformatics, Vol. 25, Núm. 1

  2. SCORCH: Improving structure-based virtual screening with machine learning classifiers, data augmentation, and uncertainty estimation

    Journal of Advanced Research, Vol. 46, pp. 135-147

2022

  1. Comparison of ATP-binding pockets and discovery of homologous recombination inhibitors

    Bioorganic and Medicinal Chemistry, Vol. 70

2020

  1. Design of drug-like hepsin inhibitors against prostate cancer and kidney stones

    Acta Pharmaceutica Sinica B, Vol. 10, Núm. 7, pp. 1309-1320