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ersilia
The Ersilia Model Hub, a repository of AI/ML models for infectious and neglected disease research.chempfn
Ensemble-based, size-agnostic wrapper for the TabPFN classifierzaira-chem
Automated QSAR based on multiple small molecule descriptorschem-sampler
Sample small molecules, both from large chemical libraries and generatedchemxor
Privacy preserving machine learning for small molecule dataeos2v11
ADMETlab 2 for systematic evaluation of ADMET propertiesevent-fund-ai-drug-discovery
Coding and data materials for the Event Fund AI for Drug Discovery Coursecompound-embedding
Compound embedding obtained with few-shot learning (FS-Mol), Morgan fingerprints, Grover embeddings, and Mordred descriptorsolinda
Chemistry model distillation, based on 1024-dimensional embeddingsosm-series4-candidates
New candidates for the Open Source Malaria series 4 compoundseos7w6n
Grover embedding for molecular representationeos8a4x
RDKIT physicochemical descriptors of small moleculeseos7asg
PADEL physicochemical descriptorseos78ao
Mordred physicochemical descriptorsosa-murd
Open Source Antibiotics MurD ligands based on generative models.eos1af5
Explainable AI for Caco-2 cell wall permeabilitypharmacogx-embeddings
Pharmacogenomics knowledge graph embeddings and related analyseseos5axz
Morgan count fingerprints with radius 3eos7cpf
Predicts the Lipophilicity (octanol/water distribution coefficient) of small moleculespython101
Materials for the Python Introductory Courseeos7pw8
eos9ei3
Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributionseos3ae6
Holistic molecular descriptors for scaffold hoppingeos3ae7
Chemical Variational Autoencoder (VAE)osm-series4-candidates-2
A new round of series 4 candidates, including new low-data generative models and improved predictorscidrz-e2e-linkage
A fully automated pipeline for fuzzy matching of medical datasets.eos481p
grover-toxcasteos2re5
A platform for systematic ADME evaluation of drug moleculeseos2ta5
Ligand-based prediction of hERG blockadestylia
Decent scientific plot styleseos1amr
Predictor of blood-brain-barrier permeabilityeos54ij
Cardiac Toxicity Predictioneos1579
Classification of carcinogenic metaboliteseos5smc
grover-tox21eos2lm8
SMILES transformer embeddingsgriddify
Griddify high-dimensional tabular data for easy visualization and deep learningantimicrobial-ml-tasks
Antimicrobial activity prediction with automated machine learningmodel-inference-pipeline
Ersilia's batch inference pipeline on the AWS cloudeos43at
Explainable AI applied to hERG blockadeeos1xje
open-data-cleaning
Repository with notebooks that clean open data files downloaded from different sourceseos6ao8
Explainable AI for plasma protein binding predictionlazy-qsar
A library to build fast QSAR modelseos8lok
isaura
A lake of precalculated properties of biomedical entities based on the Ersilia Model Hubeos2mrz
DeepSMILESPyBioMed
groverfeat
An interface to the GROVER model for molecule featurizationeos8ioa
A simple natural product likeness scoreeos92sw
Predicts the toxicity and synthetic availability of small moleculeseos2b6f
eos-template
Template repository to add new models to the Ersilia Model Hubeos8bhe
eos7ack
SwissADMEchemical-library-exploration
This simple repository performs a fast exploration of a chemical libraryosm-series4-synthesis-round1
Selection of candidates for first round of experimental synthesisbioassay-db
Scripts to download data from ChEMBLersilia-book
Ersilia Book repositoryeos8451
grover-esoleos4u6p
Chemical Checker 25 bioactivity signatureseasylinkage
Standard and extended record linkage functionalitieseos2r5a
Retrosynthetic accessibility scorezaira-chem-tdc
This repository contains the benchmarking of ZairaChem using the Therapeutics Data Commons Datasetseos31ve
mock-website
eos69p9
Chemical toxicity prediction based on SSL-GCNeos238c
mesh-therapeutic-useeos7a04
Continuous and data driven descriptorsauto-tabnet
TabNet implementation with hyperparameter searchautocat-chem
Automatic training of (multioutput) regression models for chemistryeos8d8a
Mycobacterium tuberculosis membrane permeability of drugseos526j
A tool for planning retrosynthesis of a target molecule based on template reactions and a stock of precursorspharmacogx-arsa
Look for abundant region specific alleles for pharmacogenomicspabb-docking
Docking experiments for the pabb proteineos6fza
grover-clintoxfps-grid
Converts molecular fingerprints to grids for image-based DLeos7jio
RDKIT path-based fingerprintseos2thm
MolBERT molecular representationeos9be7
Frechet Chemnet Distanceosm-pfatp4-structure
eos6oli
Aqueous solubility predictioneos93ox
Classification of hERG blockers and nonblockerseos2fy6
eos4cxk
eos3d3r
CardPred hERG blockadeeos8h6g
Avalon fingerprintseos30gr
eos2lqb
eos77w8
Predicts side-effects of small molecule drugsh3d-screening-cascade-code
Code for the manuscript entitled "First fully automated AI/ML virtual screening cascade implemented at a drug discovery centre in Africa"ai2050-h3d-symposium-workshop
Material for a 2h introductory workshop on AI/ML for drug discoveryLove Open Source and this site? Check out how you can help us