Computational approaches streamlining drug discovery

• Automated Parallel Synthesis Accelerates Virtual Screening Hit Discovery

  2026 Journal of the American Chemical Society article Biochemistry, Genetics and Molecular Biology Chemical Synthesis and Analysis Open access

  0

  citations
• In Search of Beautiful Molecules: A Perspective on Generative Modeling for Drug Design

  2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access

  38

  citations
• Drug Repurposing to Inhibit Oncostatin M in Crohn’s Disease

  2025 Molecules article Biochemistry, Genetics and Molecular Biology Inflammatory Bowel Disease Open access

  1

  citations
• How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided enhanced sampling algorithms

  2024 Current Opinion in Structural Biology review Computer Science Computational Drug Discovery Methods Open access

  20

  citations
• Computational Characterization of Membrane Proteins as Anticancer Targets: Current Challenges and Opportunities

  2024 International Journal of Molecular Sciences article Computer Science Computational Drug Discovery Methods Open access

  3

  citations
• Low Molecular Weight Inhibitors Targeting the RNA-Binding Protein HuR

  2023 International Journal of Molecular Sciences article Biochemistry, Genetics and Molecular Biology RNA Research and Splicing Open access

  10

  citations

6 results