Harnessing Chemical Space Neural Networks to Systematically Annotate GPCR ligands
Desmoplakin CSM models unravel mechanisms regulating the binding to intermediate filaments and putative therapeutics for cardiocutaneous diseases
Interformer: An Interaction-Aware Model for Protein-Ligand Docking and Affinity Prediction
PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
In-silico Drug Repurposing Pipeline for Epilepsy: Integrating Deep Learning and Structure-based Approaches
In silico studies of the open form of human tissue transglutaminase
Evolving drug discovery using AI, automation, and ASMS through an integrated D-preMTA-MTA strategy for target-focused library exploration
TopoFormer: Multiscale Topology-enabled Structure-to-Sequence Transformer for Protein-Ligand Interaction Predictions
Integrating Molecular Graphs and Fingerprints through Contrastive Learning for Enhanced Molecular Property Prediction
Novel antimicrobial peptides against Cutibacterium acnes designed by deep learning