chembl
Here are 32 public repositories matching this topic...
Comprehensive resource for molecular studies, featuring SQL scripts for ChEMBL database analysis and detailed molecular dynamics simulation protocols. Ideal for computational chemistry and drug discovery research.
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May 2, 2024 - Jupyter Notebook
A Drug Discovery method using CHEMBL database, Lipinski Parameters, molecular fingerprint (padel) for SARS coronavirus 3C-like proteinase.
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Apr 7, 2024 - Jupyter Notebook
Automatic extraction of interacting compound-target pairs from ChEMBL.
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Mar 28, 2024 - Python
Drug Discovery model targeting the SARS coronavirus
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Mar 21, 2024 - Jupyter Notebook
An iterative process that uses two machine learning models to generate the best inhibitors for a target protein to help reduce the time and cost of the drug discovery process
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Mar 2, 2024 - Jupyter Notebook
Official Python client for accessing ChEMBL API
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Feb 26, 2024 - Python
An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on exploring the ChEMBL database
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Feb 8, 2024
Write reproducible code for getting and processing ChEMBL
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Jan 30, 2024 - Jupyter Notebook
Open-Sourced. Millions of small molecules will be downloaded from the ZINC database in 3D SDF file format, with one click, to get ready for a large scale virtual screening for certain protein target.
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Dec 29, 2023 - Jupyter Notebook
Go REST API to replace Genbank, Uniprot, Rhea, and CHEMBL
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Dec 12, 2023 - Go
This ebook has information about life science databases, their SPARQL endpoints, what information they hold, what data models they use, and how to query those.
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Nov 12, 2023 - Groovy
Open Source, machine learning QSAR model with public data or your local data, The model utilises molecular descriptors as the independent variable, bioactivity as the dependent variable, random forest as a mathematical model.
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Jul 6, 2023 - Jupyter Notebook
Fetch pharmacological knowledge on chemical compounds and squeeze it into semantic triples. For analysis of chemical screens and training and evaluation of algorithms.
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May 17, 2023 - Python
AI-based Quantitative structure Activity relationship study for Alzheimer's disease
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May 9, 2023 - Jupyter Notebook
Code to retrieve drugs against a desired target using the ChEMBL database API
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Apr 26, 2023 - Python
MINDPROT: Markov Inside for Drugs and Proteins
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Mar 18, 2023 - Python
HWs - "Computational Drug Design" - Sharif University of Technology (SUT) - Prof. Ali Mohammadian - Fall 2022 (1401-1).
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Feb 20, 2023 - Jupyter Notebook
Drug Discovery for Multiple Sclerosis Disease
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Feb 15, 2023 - Jupyter Notebook
A Python package to process & model ChEMBL data.
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Oct 26, 2022 - Python
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