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Molecular-Similarity-and-Docking
Molecular-Similarity-and-Docking PublicData 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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Screening_sEH_inhibitors
Screening_sEH_inhibitors PublicData 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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Query-models-to-3DLBVS
Query-models-to-3DLBVS PublicData set (DUDE+ Diverse) and scripts from the article: On the relevance of query definition in the performance of 3D ligand-based virtual screening
Python 1
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predictive-model-coloring
predictive-model-coloring PublicPython scripts and Jupyter Notebook to visualize molecular predictions using atom/fragment coloring
Python
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Virtual-Screening-on-Ultra-Large-Chemical-Spaces
Virtual-Screening-on-Ultra-Large-Chemical-Spaces PublicData sets employed in the work titled: Synthon-Based Strategies Exploiting Molecular Similarity and Protein-Ligand Interactions for Efficient Screening of Ultra-Large Chemical Libraries
Repositories
- 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
- 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 novel hits
- 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
- 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.
- predictive-model-coloring Public
Python scripts and Jupyter Notebook to visualize molecular predictions using atom/fragment coloring