Molecular Processing Made Easy.
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Jun 10, 2024 - Python
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medicinal-chemistry
Here are 39 public repositories matching this topic...
Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.
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Apr 21, 2025 - Jupyter Notebook
The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)
python machine-learning ai deep-learning cheminformatics pytorch drug-discovery notebooks medicine-applications medicinal-chemistry
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Apr 3, 2025 - Jupyter Notebook
Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b01220)
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Sep 27, 2020 - Python
Nanome Lib - Python API for Nanome Plugins
python plugin api chemistry virtual-reality computational-chemistry nanome medicinal-chemistry computationalbiology nanome-plugins
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Mar 5, 2025 - Python
Virtual laboratory for rational drug design and discovery at the blood-brain barrier supervised by Prof. Dr. Sergey Shityakov from Wuerzburg University, Germany
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May 15, 2025 - Python
The goal of this project is to generate a linear regression model that accepts ChEMBL inhibitor data for a target of interest as input and produces inhibitor bioactivity predictions with respect to the specified target as output.
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Jun 12, 2022 - Jupyter Notebook
Open-sourced docking for small molecule to protein target. It prioritizes enhanced user-friendliness and accessibility.
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Apr 21, 2025 - Jupyter Notebook
Here I provide some code that enables users to calculate CNS MPO score for their molecules, based on the SMILES and known pKa values.
python filter rdkit chemoinformatics descriptors object-oriented-programming virtual-screening admet computer-aided-drug-design medicinal-chemistry cnsmpo
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Feb 6, 2025 - Python
This repository forms the electronic laboratory notebook (ELN)for Klementine Burrell-Sander's PhD's
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May 2, 2023
An exercise in the form of a Jupyter Notebook with describes how to use Python, pandas, and RDkit to enumerate isosteric replacements of a given drug-like chemical structure.
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Dec 13, 2024 - Jupyter Notebook
An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on the results from a virtual screening campaign of the Enamine REAL space to identify hits. Use the link below to learn about other READDI-AViDD projects.
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Dec 20, 2024
chemical viewer
chemistry cheminformatics pharmacology computational-chemistry drug-discovery drugbank rdkit chemoinformatics chemical-formulas pharma chemical-data sdf-files drug-development molecule-visualization smiles-strings medicinal-chemistry molecule-viewer chemistry-database sdf-reader sdf-viewer
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May 20, 2024 - C++
Theorical yield calculator to acethysalici acid's synthesis
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Jul 11, 2022 - Python
molecular-modeling molecular-docking medicinal-chemistry docking-molecular modelagem-molecular quimica-medicinal
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Jul 11, 2022 - Python
DrugPropertyCalculator is used to search for normalized drug names and calculate molecular descriptors.
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Mar 3, 2025 - Python
Here I provide a script that allows the user to browse molport pages and collect SMILES of molecules of their interest
python selenium webscraping smiles object-oriented-programming molport medicinal-chemistry lead-optimization
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Jan 26, 2025 - Python
This project aims to develop a chemical probe of CHIKV-nsP3-macrodomain starting from a fragment screen
drug-discovery high-throughput-screening medicinal-chemistry antiviral high-throughput-crystallographic-fragment-screen chikv-nsp3-macrodomain
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Apr 22, 2025
An SGC Open Chemistry Networks Project (number 19) dedicated to finding hits vs CHIKV nsp2 helicase based on a HTS of a Enamine Covalent library.
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Jul 12, 2024
This project aims to develop a chemical probe of SARS-CoV2-NSP14 starting from a fragment screen
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Apr 3, 2025
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