Ersilia Open Source Initiative

ersilia

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

zaira-chem

Automated QSAR based on multiple small molecule descriptors

olinda

Chemistry model distillation, based on 1024-dimensional embeddings

pharmacogx-embeddings

Pharmacogenomics knowledge graph embeddings and related analyses

eos5smc

grover-tox21

model-inference-pipeline

Ersilia's batch inference pipeline on the AWS cloud

ai2050-h3d-symposium-workshop

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

eos2b6f

eos69p9

Chemical toxicity prediction based on SSL-GCN

open-data-cleaning

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

eos7a45

3d-analogues

Evaluation of analogues in the 3D Space

eos-template-2

Ersilia Model Hub template for model contribution

eos24ur

eos30gr

eos39dp

eos4qda

eos69e6

eos69mr

eos6pbf

selfies

eos80ch

ersilia-maintenance

This repository contains maintenance workflows for the Ersilia Model Hub

ersilia-pack

Module to pack Ersilia models with FastAPI

ersilia-self-service

osm-series4-manuscript

This repository contains executable notebooks and links related to the OSM Series 4 work by Ersilia

osm-series4-synthesis-round2

New round of generative synthesis for new Series 4 compounds based on experimental validations from previous work

smiles-to-3d

Convert a list of SMILES molecules to 3D conformers within reasonable time

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

vsflow-ligand-based-3d-screening

Ligand-based virtual screening based on vsflow

xai4chem