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    8 repositories

    • QM-Hydropathic-Descriptors-Scaffold-Hopping

      Public
      Material related to the paper entitled: “Assessment of Quantum Mechanics-Based Hydropathic Descriptors to Navigate the Isofunctional Chemical Space in Scaffold …
      0•0•0•0•Updated Mar 25, 2026Mar 25, 2026

    • Workshop-Computational-Tools-For-DD-2025

      Public
      Files used in the workshop Computational Tools for Drug Discovery 2025
      0•0•0•0•Updated Apr 7, 2025Apr 7, 2025

    • Query-models-to-3DLBVS

      Public
      Data set (DUDE+ Diverse) and scripts from the article: On the relevance of query definition in the performance of 3D ligand-based virtual screening
      conformationvirtual-screeningligand-based
      conformationvirtual-screeningligand-based
      Python
      •1•0•0•0•Updated Mar 3, 2025Mar 3, 2025

    • Screening_sEH_inhibitors

      Public
      Data sets employed in the work titled: Screening and biological evaluation of soluble epoxide hydrolase (sEH) inhibitors: Assessing the role of hydrophobicity …
      0•1•0•0•Updated Mar 3, 2025Mar 3, 2025

    • Virtual-Screening-on-Ultra-Large-Chemical-Spaces

      Public
      Data sets employed in the work titled: Synthon-Based Strategies Exploiting Molecular Similarity and Protein-Ligand Interactions for Efficient Screening of Ultra…
      0•1•0•0•Updated Jan 31, 2025Jan 31, 2025

    • EuropinSummerSchool2023

      Public
      EUROPIN Summer School 2023 Workshop Material
      MIT License
      •0•0•0•0•Updated Aug 28, 2023Aug 28, 2023

    • Molecular-Similarity-and-Docking

      Public
      Data sets employed in the work titled: Assessing the Performance of Mixed Strategies to Combine Lipophilic Molecular Similarity and Docking in Virtual Screening…
      1•3•0•0•Updated Feb 23, 2023Feb 23, 2023

    • predictive-model-coloring

      Public
      Python scripts and Jupyter Notebook to visualize molecular predictions using atom/fragment coloring
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•1•0•0•Updated Nov 8, 2022Nov 8, 2022
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