Official Python client for accessing ChEMBL API
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Feb 26, 2024 - Python
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chembl
Here are 37 public repositories matching this topic...
Write reproducible code for getting and processing ChEMBL
python machine-learning bioinformatics toxicology cheminformatics reproducible-research pharmacology chemometrics chembl chemogenomics proteochemometrics
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Jan 30, 2024 - Jupyter Notebook
Web Interface for ChEMBL @ EMBL-EBI
chemistry cheminformatics molecular-structures webapp drug-discovery chemoinformatics chembl drug-targets
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Apr 22, 2022 - JavaScript
Go REST API to replace Genbank, Uniprot, Rhea, and CHEMBL
api rest-api genbank blast metabolomics uniprot metabolic-network metabolic-engineering chembl metabolic-pathways rhea
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Dec 12, 2023 - Go
Structured Multi-task Learning for Molecular Property Prediction, AISTATS'22 (https://proceedings.mlr.press/v151/liu22e.html)
string molecule knowledge-graph chembl energy-based-model ppi-networks multitask-learning chembl-string
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Jul 6, 2022 - Python
Automatic extraction of interacting compound-target pairs from ChEMBL.
python chemistry cheminformatics dataset chemoinformatics chembl drug-targets drug-target-interactions
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Mar 28, 2024 - Python
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
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
bioinformatics tensorflow computational-chemistry drug-discovery rdkit drug-design chembl drug-development
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Mar 2, 2024 - 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
Classification of bioactivity and effectiveness of the drug based on Lipinski molecular descriptors for ABL-kinase using Machine learning classfiers
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Jun 14, 2020 - Jupyter Notebook
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
Machine learning project to evaluate machine learning approaches in drug discovery.
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May 13, 2019 - Python
This repository is for the project 1 of the AI course.
python machine-learning machine-learning-algorithms jupyter-notebook pandas seaborn drug-discovery matplotlib chembl
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Sep 19, 2021 - Jupyter Notebook
Supervised classification algorithm to predict if potential drug candidate will inhibit a protein involved in cancer metastasis, achieving 84% accuracy.
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Nov 1, 2021 - Jupyter Notebook
The computer-assisted chemical synthesis data source project.
data database zinc dataset data-source chemoinformatics uspto chemical-reactions chembl ord crd rhea chemical-compounds retro-rules chemical-reaction-rules
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Nov 15, 2024 - Python
Working with ChEMBL Data Web Services to retrieve data.
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Jan 24, 2022 - Jupyter Notebook
Code to retrieve drugs against a desired target using the ChEMBL database API
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Apr 26, 2023 - Python
A Python script predicting pIC50 values of compounds obtained from the ChEMBL database against the target protein, aromatase. The molecular descriptor used in this script is PubChem fingerprint.
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Oct 21, 2022 - Jupyter Notebook
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