• A deep learning-based method for uncovering GPCR ligand-induced conformational states using interpretability techniques 

      Gutiérrez Mondragón, Mario Alberto; König, Caroline; Vellido Alcacena, Alfredo (Springer, 2022)
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      There is increasing interest in the development of tools for investigating the protein ligand space. Understanding the underlying mechanisms of G protein-coupled receptors (GPCR) in the ligand-binding process is of particular ...
    • Allosteric binding cooperativity in a kinetic context 

      Díaz Sanzo, Óscar; Martín, Víctor; Renault de Barros, Pedro Víctor; Romero Sánchez, David; Guillamon Grabolosa, Antoni; Giraldo Arjonilla, Jesús (2023-02)
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      Allosteric modulators are of prime interest in drug discovery. These drugs regulate the binding and function of endogenous ligands, with some advantages over orthosteric ligands. A typical pharmacological parameter in ...
    • Layer-wise relevance analysis for motif recognition in the activation pathway of the ß2-adrenergic GPCR receptor 

      Gutiérrez Mondragón, Mario Alberto; König, Caroline; Vellido Alcacena, Alfredo (2023-01-06)
      Article
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      G-protein-coupled receptors (GPCRs) are cell membrane proteins of relevance as therapeutic targets, and are associated to the development of treatments for illnesses such as diabetes, Alzheimer’s, or even cancer. Therefore, ...
    • Molecular dynamics forecasting of transmembrane regions in GPRCs by recurrent neural networks 

      López Correa, Juan Manuel; König, Caroline; Vellido Alcacena, Alfredo (Institute of Electrical and Electronics Engineers (IEEE), 2022)
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      G protein-coupled receptors are a large super-family of cell membrane proteins that play an important physiological role as transmitters of extra-cellular signals. Signal transmission through the cell membrane depends on ...
    • Reducing the n-gram feature space of class C GPCRs to subtype-discriminating patterns 

      König, Caroline; Alquézar Mancho, René; Vellido Alcacena, Alfredo; Giraldo Arjonilla, Jesús (2014-10-23)
      Article
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      G protein-coupled receptors (GPCRs) are a large and heterogeneous superfamily of receptors that are key cell players for their role as extracellular signal transmitters. Class C GPCRs, in particular, are of great interest ...
    • Using molecular dynamics for the refinement of atomistic models of GPCRs by homology modeling 

      Lupala, Cecylia Severin; Rasaeifar, Bahareh; Gómez Gutiérrez, Patricia; Pérez González, Juan Jesús (2017-08-13)
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      Despite GPCRs sharing a common seven helix bundle, analysis of the diverse crystallographic structures available reveal specific features that might be relevant for ligand design. Despite the number of crystallographic ...