chembl
There are 37 repositories under chembl topic.
chembl/chembl_webresource_client
Official Python client for accessing ChEMBL API
cokelaer/bioservices
Access to Biological Web Services from Python.
cthoyt/chembl-downloader
Write reproducible code for getting and processing ChEMBL
chembl/GLaDOS
Web Interface for ChEMBL @ EMBL-EBI
bebop/ark
Go REST API to replace Genbank, Uniprot, Rhea, and CHEMBL
chao1224/SGNN-EBM
Structured Multi-task Learning for Molecular Property Prediction, AISTATS'22 (https://proceedings.mlr.press/v151/liu22e.html)
chembl/compound_target_pairs_dataset
Automatic extraction of interacting compound-target pairs from ChEMBL.
quantaosun/Zinc-Million
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.
TanushGoel/PharmaceuticAI
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
dmyersturnbull/mandos
Fetch pharmacological knowledge on chemical compounds and squeeze it into semantic triples. For analysis of chemical screens and training and evaluation of algorithms.
Vikasdubey0551/ML-drug-effectiveness-abl-kinase
Classification of bioactivity and effectiveness of the drug based on Lipinski molecular descriptors for ABL-kinase using Machine learning classfiers
jscavetta95/Machine-learning-approaches-to-select-candidate-molecules
Machine learning project to evaluate machine learning approaches in drug discovery.
quantaosun/QSAR-COVID-19
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.
AslanDevbrat/Covid-Drug-Discovery
This repository is for the project 1 of the AI course.
clreiner/MMP9DrugDiscovery
Supervised classification algorithm to predict if potential drug candidate will inhibit a protein involved in cancer metastasis, achieving 84% accuracy.
neo-chem-synth-wave/data-source
The computer-assisted chemical synthesis data source research project.
nizamibilal/ChemBL_api_parsing
Working with ChEMBL Data Web Services to retrieve data.
BiGCAT-UM/PRA3006-SPARQL
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.
ChidhvilasTanay/drug_discovery_coronavirus_CHEMBL
A Drug Discovery method using CHEMBL database, Lipinski Parameters, molecular fingerprint (padel) for SARS coronavirus 3C-like proteinase.
Ice-CreamAT/DataScienceForCancer
ChEMBL data processing for research against Leukemia, using Thrombopoietin receptor as a therapeutic target
IoDiakou/Automatic-collection-of-drugs-for-specific-target-from-ChEMBL
Code to retrieve drugs against a desired target using the ChEMBL database API
itsNileshHere/Drug-Discovery
Drug Discovery model targeting the SARS coronavirus
weixin10/Machine-Learning-for-Drug-Discovery
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.
a-fsh-r/Sharif_Computational_Drug_Design
HWs - "Computational Drug Design" - Sharif University of Technology (SUT) - Prof. Ali Mohammadian - Fall 2022 (1401-1).
Adam-maz/ChEMBL_parsing_script
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.
Amirreza-Mousavi/Aspartate_Racemase_Ligands_Bioactivity_Prediction
This scripts tries to predict the bioactivity of 131 compounds related to Aspartate Racemase enzyme with the aid of decision trees and SVM
glezdiazh/MINDPROT
MINDPROT: Markov Inside for Drugs and Proteins
kholoud-mamdouh/Data-Science-Project
Drug Discovery for Multiple Sclerosis Disease
konstanzer/insilico
A Python package to process & model ChEMBL data.
shaimaaK/AI-based-QSAR-for-Alzheimers-disease
AI-based Quantitative structure Activity relationship study for Alzheimer's disease
StructuralGenomicsConsortium/CNP9-DENVRdrp-ChEMBL
An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on exploring the ChEMBL database. Please use the link below to view all projects in the READDI-AViDD pipeline.
Adam-maz/Fingerprints-based_tool_for_small_drug_screening
Here I provide small drug screening toolkit based on RandomForrestClassifier
UmbrellaLeaf5/DrugDesign_data_analysis
https://gitlab.com/UmbrellaLeaf5/drugdesign_parsing
zachcp/sparql-explore
explorations with sparql