Molecular Processing Made Easy.
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Jun 10, 2024 - Python
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medicinal-chemistry
Here are 32 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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Aug 12, 2024 - Jupyter Notebook
The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)
machine-learning deep-learning cheminformatics book drug-discovery notebooks medicine-applications medicinal-chemistry
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Dec 26, 2024 - 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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Nov 20, 2023 - 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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Jun 21, 2024 - 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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Jul 28, 2024 - Jupyter Notebook
This repository forms the electronic laboratory notebook (ELN)for Klementine Burrell-Sander's PhD's
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May 2, 2023
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 rdkit chemoinformatics object-oriented-programming virtual-screening computer-aided-drug-design medicinal-chemistry cnsmpo
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Aug 27, 2024 - Python
molecular-modeling molecular-docking medicinal-chemistry docking-molecular modelagem-molecular quimica-medicinal
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Jul 11, 2022 - Python
The introduction and molecules with ORCA software.
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May 25, 2024
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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Nov 28, 2024
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
Theorical yield calculator to acethysalici acid's synthesis
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Jul 11, 2022 - Python
Script that enable researchers to parse through ChEMBL bioactivity reports in relation to a specific biological target and provides insight into some important for Computer-Aided Drug Design (CADD) features.
r rstudio smiles data-parsing chembl computer-aided-drug-design medicinal-chemistry bioactivity structure-based-drug-design ligand-based-drug-design histamine-receptor-3
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Dec 1, 2024 - R
Here I provide small drug screening toolkit based on RandomForrestClassifier
machine-learning ipython-notebook fingerprints binary-classification chembl random-forest-classifier medicinal-chemistry molecular-screening ligand-based-drug-design
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Dec 15, 2024 - Jupyter Notebook
Short information about this GitHub profile
data-science data bioinformatics cheminformatics data-engineering gis-data health-data-science medicinal-chemistry
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Jun 25, 2023
An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on exploring the LifeChemicals library. Use the link below to learn about our other READDI-AViDD projects.
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Dec 19, 2024
An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on identifying a DENV reference compound. If you would like to learn about other repositories in the READDI-AViDD pipeline, please use the link below.
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Dec 19, 2024
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