Cheminformatics and Nutrition Research Group

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1. DecoyFinder DecoyFinder Public

   A tool that helps finding decoy molecules for a given target, provided a set of active molecules.

   Python 19 13

2. PDB-CAT PDB-CAT Public

   PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the ligand, and checking for any mutations in the sequence.

   Jupyter Notebook 15 4

3. VHELIBS VHELIBS Public

   Validation HElper for LIgands and Binding Sites

   Python 7 1

4. Evaluation-of-conformer-generation-tools Evaluation-of-conformer-generation-tools Public

   Repository containing scripts and data for the evaluation of conformer generation tools.

   Python 3

5. pICkIT pICkIT Public

   Forked from 31ldts/pICkIT

   A Python tool for analyzing and visualizing protein–ligand interaction matrices, featuring stacked and non-stacked bar charts, interactive plots, subpocket-aware residue coloring, and optional Exce…

   Python 1

6. Activity_Cliffs_Calculator Activity_Cliffs_Calculator Public

   Forked from sgvallve/Activity_Cliffs_Calculator

   Calculate activity cliffs between chemical compunds

   Jupyter Notebook