Discover ersilia-os/eos8h6g Open Source project

Stars
1
Language
Python
License
MIT License
Created about 3 years ago
Updated 7 months ago

ersilia-os

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

Avalon fingerprints

ersilia

The Ersilia Model Hub, a repository of AI/ML models for infectious and neglected disease research.

Python

198

chempfn

Ensemble-based, size-agnostic wrapper for the TabPFN classifier

Jupyter Notebook

zaira-chem

Automated QSAR based on multiple small molecule descriptors

Python

chem-sampler

Sample small molecules, both from large chemical libraries and generated

Python

chemxor

Privacy preserving machine learning for small molecule data

Python

eos2v11

ADMETlab 2 for systematic evaluation of ADMET properties

Python

event-fund-ai-drug-discovery

Coding and data materials for the Event Fund AI for Drug Discovery Course

Jupyter Notebook

compound-embedding

Compound embedding obtained with few-shot learning (FS-Mol), Morgan fingerprints, Grover embeddings, and Mordred descriptors

Jupyter Notebook

olinda

Chemistry model distillation, based on 1024-dimensional embeddings

Python

osm-series4-candidates

New candidates for the Open Source Malaria series 4 compounds

Python

eos7w6n

Grover embedding for molecular representation

Python

eos8a4x

RDKIT physicochemical descriptors of small molecules

Python

eos7asg

PADEL physicochemical descriptors

Python

eos78ao

Mordred physicochemical descriptors

Python

osa-murd

Open Source Antibiotics MurD ligands based on generative models.

Jupyter Notebook

eos1af5

Explainable AI for Caco-2 cell wall permeability

Jupyter Notebook

pharmacogx-embeddings

Pharmacogenomics knowledge graph embeddings and related analyses

Jupyter Notebook

eos5axz

Morgan count fingerprints with radius 3

Python

eos7cpf

Predicts the Lipophilicity (octanol/water distribution coefficient) of small molecules

Python

python101

Materials for the Python Introductory Course

Jupyter Notebook

eos7pw8

Python

eos9ei3

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

Python

eos3ae6

Holistic molecular descriptors for scaffold hopping

Python

eos3ae7

Chemical Variational Autoencoder (VAE)

Python

osm-series4-candidates-2

A new round of series 4 candidates, including new low-data generative models and improved predictors

Python

cidrz-e2e-linkage

A fully automated pipeline for fuzzy matching of medical datasets.

Python

eos481p

grover-toxcast

Python

eos2re5

A platform for systematic ADME evaluation of drug molecules

Python

eos2ta5

Ligand-based prediction of hERG blockade

Python

stylia

Decent scientific plot styles

Jupyter Notebook

eos1amr

Predictor of blood-brain-barrier permeability

Python

eos54ij

Cardiac Toxicity Prediction

Python

eos1579

Classification of carcinogenic metabolites

Python

eos5smc

grover-tox21

Python

eos2lm8

SMILES transformer embeddings

Python

griddify

Griddify high-dimensional tabular data for easy visualization and deep learning

Jupyter Notebook

antimicrobial-ml-tasks

Antimicrobial activity prediction with automated machine learning

Jupyter Notebook

model-inference-pipeline

Ersilia's batch inference pipeline on the AWS cloud

Jupyter Notebook

eos43at

Explainable AI applied to hERG blockade

Python

eos1xje

Python

open-data-cleaning

Repository with notebooks that clean open data files downloaded from different sources

Jupyter Notebook

eos6ao8

Explainable AI for plasma protein binding prediction

Jupyter Notebook

lazy-qsar

A library to build fast QSAR models

Python

eos8lok

Python

isaura

A lake of precalculated properties of biomedical entities based on the Ersilia Model Hub

eos2mrz

PyBioMed

groverfeat

An interface to the GROVER model for molecule featurization

Python

eos8ioa

A simple natural product likeness score

Python

eos92sw

Predicts the toxicity and synthetic availability of small molecules

Python

eos2b6f

Jupyter Notebook

eos-template

Template repository to add new models to the Ersilia Model Hub

eos8bhe

eos7ack

chemical-library-exploration

This simple repository performs a fast exploration of a chemical library

Python

osm-series4-synthesis-round1

Selection of candidates for first round of experimental synthesis

HTML

bioassay-db

Scripts to download data from ChEMBL

Python

ersilia-book

Ersilia Book repository

eos8451

grover-esol

Python

eos4u6p

Chemical Checker 25 bioactivity signatures

Python

easylinkage

Standard and extended record linkage functionalities

Python

eos2r5a

Retrosynthetic accessibility score

Python

zaira-chem-tdc

This repository contains the benchmarking of ZairaChem using the Therapeutics Data Commons Datasets

Jupyter Notebook

eos31ve

Python

mock-website

SCSS

eos69p9

Chemical toxicity prediction based on SSL-GCN

Python

eos238c

mesh-therapeutic-use

Python

eos7a04

Continuous and data driven descriptors

Python

auto-tabnet

TabNet implementation with hyperparameter search

Python

autocat-chem

Automatic training of (multioutput) regression models for chemistry

Python

eos8d8a

Mycobacterium tuberculosis membrane permeability of drugs

Perl

eos526j

A tool for planning retrosynthesis of a target molecule based on template reactions and a stock of precursors

Python

pharmacogx-arsa

Look for abundant region specific alleles for pharmacogenomics

Jupyter Notebook

pabb-docking

Docking experiments for the pabb protein

eos157v

eos6fza

fps-grid

Converts molecular fingerprints to grids for image-based DL

Jupyter Notebook

eos7jio

RDKIT path-based fingerprints

Python

eos2thm

MolBERT molecular representation

Python

eos9be7

Frechet Chemnet Distance

Python

osm-pfatp4-structure

Jupyter Notebook

eos6oli

Aqueous solubility prediction

Python

eos93ox

Classification of hERG blockers and nonblockers

Python

eos2fy6

Python

eos4cxk

Python

eos3d3r

CardPred hERG blockade

Python

eos30gr

Python

eos2lqb

Python

eos77w8

Predicts side-effects of small molecule drugs

Python

h3d-screening-cascade-code

Code for the manuscript entitled "First fully automated AI/ML virtual screening cascade implemented at a drug discovery centre in Africa"

Python

ai2050-h3d-symposium-workshop

Material for a 2h introductory workshop on AI/ML for drug discovery

Jupyter Notebook

ersilia-os/eos8h6g

ersilia-os

Reviews

Repository Details

More Repositories