Research Portfolio
- Machine learning applied for molecular structures
- Computational biomolecular modelling and design
- Computer-aided drug discovery
- Crystal Structure of the Human Cannabinoid Receptor CB2
- 5-HT2C Receptor Structures Reveal the Structural Basis of GPCR Polypharmacology
- Prediction of homoprotein and heteroprotein complexes by protein docking and template‐based modeling: A CASP‐CAPRI experiment
- Native phasing of x-ray free-electron laser data for a G protein–coupled receptor
- Community‐wide evaluation of methods for predicting the effect of mutations on protein–protein interactions
- Crystal structure of the Frizzled 4 receptor in a ligand-free state
- graphDelta: MPNN Scoring Function for the Affinity Prediction of Protein–Ligand Complexes
- Structure-based mechanism of cysteinyl leukotriene receptor inhibition by antiasthmatic drugs
- Computational design of thermostabilizing point mutations for G protein-coupled receptors
- Spatiotemporal identification of druggable binding sites using deep learning
- Structural basis of ligand selectivity and disease mutations in cysteinyl leukotriene receptors
- Crystal structure of misoprostol bound to the labor inducer prostaglandin E 2 receptor
- PEPSI-Dock: a detailed data-driven protein–protein interaction potential accelerated by polar Fourier correlation
- Rapid determination of RMSDs corresponding to macromolecular rigid body motions
- Protein–Peptide Binding Site Detection Using 3D Convolutional Neural Networks
- Knowledge of Native Protein–Protein Interfaces Is Sufficient To Construct Predictive Models for the Selection of Binding Candidates
- Molecular mechanism of biased signaling at the kappa opioid receptor
- Prediction of disease-associated mutations in the transmembrane regions of proteins with known 3D structure
- DockTrina: Docking triangular protein trimers
- Mutations in transmembrane proteins: diseases, evolutionary insights, prediction and comparison with globular proteins
Publications on Scopus
- CU Cilia – an application for image analysis by machine learning – reveals significance of cysteine cathepsin K activity for primary cilia of human thyroid epithelial cells
- Computational methods for binding site prediction on macromolecules
- OrgNet: Orientation-gnostic protein stability assessment using convolutional neural networks
- Approaching Optimal pH Enzyme Prediction with Large Language Models
- graphLambda: Fusion Graph Neural Networks for Binding Affinity Prediction
- Unraveling viral drug targets: a deep learning-based approach for the identification of potential binding sites