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  1. Molecular-Similarity-and-Docking 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.

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  2. predictive-model-coloring predictive-model-coloring Public

    Python scripts and Jupyter Notebook to visualize molecular predictions using atom/fragment coloring

    Python 1

  3. Screening_sEH_inhibitors 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 in the pharmacophore-guided search of …

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  4. Query-models-to-3DLBVS 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

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  5. EuropinSummerSchool2023 EuropinSummerSchool2023 Public

    EUROPIN Summer School 2023 Workshop Material

  6. Virtual-Screening-on-Ultra-Large-Chemical-Spaces 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-Large Chemical Libraries

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