Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
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Updated
Oct 30, 2023 - Jupyter Notebook
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
A collection of notebooks and scripts for the prediction of follow-up compounds in
This repository contains notebooks that will guide you through the process of data preparation and model training to predict chemical properties of compounds represented as SMILES.
This jupyter notebook let's you convert sdf to pdb or SMILES to pdbqt file formats for a batch of compounds to perform cheminformatics and drug discovery projects
This repository forms the electronic laboratory notebook (ELN)for Klementine Burrell-Sander's PhD's
Basics of machine learning is END-TO-END Repository which includes very Basic Machine Learning Models and Notebook
PDB-CAT is a Jupyter Notebook that aims to automatically categorize the PDB structures based on the type of interaction between atoms in the protein and the ligand, and checking for any mutations in the sequence.
A collection of notebooks that provide a step-by-step guide to building a machine learning model using the ChEMBL bioacitivty data given a specific disease. In this instance Monkeypox was used to produce ML classifiers that could be deployed and applied to determine the bioacitity of a drug towards the inhibition of Monkeypox proteins.
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