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Name
1
3d-analogues
2
abaumannii-enamine-real-screening
3
ai2050-dd-workshop
4
ai2050-h3d-symposium-workshop
5
anpdb-annotation
6
antimicrobial-ml-tasks
7
auto-tabnet
8
autocat-chem
9
aws-utils
10
bentolite
11
bentoml-ersilia
12
bioassay-db
13
chem-sampler
14
chem-sampler-legacy
15
chembl-binary-tasks
16
chembl-ml-tools
17
chembl-tasks-for-finetuning
18
chemical-library-exploration
19
chempfn
20
chemxor
21
cidrz-e2e-linkage
22
coadd-binary-tasks
23
compound-embedding
24
compound-embedding-lite
25
d4g-cohort-2024-hackathon-group3
26
easylinkage
27
eos
28
eos-demo
29
eos-lite-chem
30
eos-template
31
eos-template-2
32
ersilia
33
ersilia-api
34
ersilia-app
35
ersilia-assistant
36
ersilia-book
37
ersilia-client
38
ersilia-figures
39
ersilia-intro-workshop
40
ersilia-maintenance
41
ersilia-model-hub-maintained-inputs
42
ersilia-model-workflows
43
ersilia-pack
44
ersilia-self-service
45
ersilia-stats
46
ersilia-to-cdd
47
ersilia.io
48
esther-workshop
49
estherlinkage
50
event-fund-ai-drug-discovery
51
few-shot-bioassays
52
ffwd-ersilia-game
53
fps-grid
54
griddify
55
groverfeat
56
h3d-screening-cascade-app
57
h3d-screening-cascade-code
58
h3d-screening-cascade-models
59
illness-metaphors
60
image-based-dl
61
isaura
62
keras-tuner-chem
63
lazy-qsar
64
mock-website
65
model-inference-pipeline
66
model-validations
67
molbertfeat
68
mtb-targeted-protein-degradation
69
multitask-classifier-qsar
70
olinda
71
olinda-tdc
72
ondisk-xy
73
open-data-cleaning
74
osa-murd
75
osm-pfatp4-structure
76
osm-series4-candidates
77
osm-series4-candidates-2
78
osm-series4-manuscript
79
osm-series4-predictive-model
80
osm-series4-synthesis-round1
81
osm-series4-synthesis-round2
82
pabb-docking
83
pharmacogx-app
84
pharmacogx-arsa
85
pharmacogx-embeddings
86
python-typed-template
87
python101
88
sars-cov-2-chemspace
89
slack
90
smiles-to-3d
91
stylia
92
tmap-chemistry
93
vsflow-ligand-based-3d-screening
94
xai4chem
95
zaira-chem
96
zaira-chem-tdc
97
zaira-chem-tdc-benchmark
98
zairachem-docker
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Title
Description
URL
Status
Type
Pin
Projects
Stars
Forks
Open Issues
Subscribers
Total Commits
Contributors
Contributor Names
3D Analogues
Evaluation of analogues in the 3D Space
https://github.com/ersilia-os/3d-analogues
In progress
Analysis
Scaffold Hopping from Natural Products
0
0
4
2
6
1
GemmaTuron
Acinetobacer baumannii Enamine REAL screening
Screening the Enamine REAL database against a series of Acinetobacter baumannii activity prediction models
https://github.com/ersilia-os/abaumannii-enamine-real-screening
0
0
0
2
10
1
miquelduranfrigola
AI/ML Tools for Drug Discovery Workshop
AI/ML tools for drug discovery workshop workshop held in Ghana, September 2024
https://github.com/ersilia-os/ai2050-dd-workshop
Completed
Workshop
AI2050
0
0
0
2
105
3
GemmaTuron, JHlozek, miquelduranfrigola
Introductory workshop to AI/ML for antimicrobial drug discovery
Material for a 2h introductory workshop on AI/ML for drug discovery
https://github.com/ersilia-os/ai2050-h3d-symposium-workshop
Completed
Workshop
AI2050
2
0
0
3
31
3
DhanshreeA, GemmaTuron, miquelduranfrigola
African Natural Products Database Annotation Pipeline
Annotation of the African Natural Products Database using the Ersilia Model Hub
https://github.com/ersilia-os/anpdb-annotation
In progress
Analysis
Workshop
NiDNA
0
0
0
2
21
2
GemmaTuron, miquelduranfrigola
antimicrobial-ml-tasks
Antimicrobial activity prediction with automated machine learning
https://github.com/ersilia-os/antimicrobial-ml-tasks
Completed
2
1
0
2
31
4
DhanshreeA, GemmaTuron, marcostorrework, miquelduranfrigola
Auto-Tabnet
TabNet implementation with hyperparameter search
https://github.com/ersilia-os/auto-tabnet
Discarded
1
0
1
2
28
2
Femme-js, miquelduranfrigola
Automated surrogate model building with catboost for chemistry datasets.
Automatic training of (multioutput) regression models for chemistry
https://github.com/ersilia-os/autocat-chem
Discarded
1
1
0
1
9
2
JHlozek, miquelduranfrigola
aws-utils
Utility scripts to interact with AWS
https://github.com/ersilia-os/aws-utils
Discarded
AI2050
0
0
6
4
80
3
IamEddie, miquelduranfrigola, sucksido
BentoLite
Lite version of BentoML to be used by Ersilia
https://github.com/ersilia-os/bentolite
Discarded
0
1
0
1
18
2
ZakiaYahya, miquelduranfrigola
BentoML for Ersilia Model Hub
This is a slim version of bentoML for the Ersilia Model Hub. It is derived from bentoML v0.11
https://github.com/ersilia-os/bentoml-ersilia
Completed
0
0
0
1
17
3
DhanshreeA, GemmaTuron, miquelduranfrigola
bioassay-db
Download Bioassays from PubChem and convert them to a readable .csv file.
https://github.com/ersilia-os/bioassay-db
Completed
2
0
0
1
9
1
GemmaTuron
ChemSampler
This is an experimental repository to sample the chemical space around a given seed molecule. It uses multiple models from the Ersilia Model Hub
https://github.com/ersilia-os/chem-sampler
In progress
Tool
Scaffold Hopping from Natural Products
1
1
3
2
6
1
GemmaTuron
ChemSampler
Legacy version of ChemSampler
https://github.com/ersilia-os/chem-sampler-legacy
Discarded
0
0
0
0
75
3
GemmaTuron, anamika-yadav99, miquelduranfrigola
Antimicrobial binary ML tasks from ChEMBL
A repository to generate bioassay datasets from ChEMBL ready for downstream AI/ML modelling
https://github.com/ersilia-os/chembl-binary-tasks
2
1
2
2
19
3
DhanshreeA, GemmaTuron, miquelduranfrigola
chembl_ml_tools
Tools to use data from Chembl database for machine learning
https://github.com/ersilia-os/chembl-ml-tools
0
0
0
1
23
3
GemmaTuron, marcostorrework, miquelduranfrigola
ChEMBL tasks for fine-tuning
Extract tasks from ChEMBL for model fine-tuning
https://github.com/ersilia-os/chembl-tasks-for-finetuning
1
0
0
2
6
1
miquelduranfrigola
Chemical Library Exploration
This simple repository performs a fast exploration of a chemical library
https://github.com/ersilia-os/chemical-library-exploration
Completed
Analysis
Chemoproteomics ligand discovery
1
1
0
1
5
1
miquelduranfrigola
ChemPFN
Ensemble-based, size-agnostic wrapper for the TabPFN classifier
https://github.com/ersilia-os/chempfn
In progress
Tool
30
0
14
2
74
3
DhanshreeA, GemmaTuron, miquelduranfrigola
ChemXor
Privacy preserving machine learning for small molecule data
https://github.com/ersilia-os/chemxor
Completed
Tool
12
2
0
1
194
2
GemmaTuron, leoank
End-to-End Record Linkage
A fully automated pipeline for fuzzy matching of medical datasets.
https://github.com/ersilia-os/cidrz-e2e-linkage
In progress
Tool
2
0
0
2
81
2
miquelduranfrigola, mushashu
CoADD and Spark binary tasks
Binary tasks from the Co-ADD antimicrobial drug discovery resource
https://github.com/ersilia-os/coadd-binary-tasks
1
0
0
2
13
2
GemmaTuron, miquelduranfrigola
Ersilia compound embedding
Compound embedding obtained with few-shot learning (FS-Mol), Morgan fingerprints, Grover embeddings, and Mordred descriptors
https://github.com/ersilia-os/compound-embedding
Completed
Tool
H3D Virtual Screening Cascade
6
1
0
1
93
3
GemmaTuron, leoank, miquelduranfrigola
Ersilia Embeddings
Production-ready Ersilia's compound embedding.
https://github.com/ersilia-os/compound-embedding-lite
Completed
Tool
H3D Virtual Screening Cascade
0
0
0
1
7
2
GemmaTuron, miquelduranfrigola
:pill: Ersilia -- GDI Data for Good Hackathon :rocket:
The repository for Hackathon related information!
https://github.com/ersilia-os/d4g-cohort-2024-hackathon-group3
Completed
Analysis
0
0
0
0
40
7
DhanshreeA, bertakaraim, callum-lee, hungngu1301, shaknz, steph-mcd, vivekkatial
Easy record linkage
Standard and extended record linkage functionalities
https://github.com/ersilia-os/easylinkage
Completed
Tool
1
0
0
1
20
2
herbiekaps, miquelduranfrigola
Ersilia model
Aggregate of Ersilia models
https://github.com/ersilia-os/eos
In progress
24
120
102
98
1,729
24
Amna-28, DhanshreeA, GemmaTuron, HellenNamulinda, Inyrkz, JHlozek, Richiio, ZakiaYahya, ankitskvmdam, azycn, brosular, carcablop, emmakodes, ersilia-bot, ifeoluwafavour, kurysauce, leilayesufu, megamanics, miquelduranfrigola, paulinebanye, pittmanriley, samuelmaina, simrantan, svolk19-stanford
Ersilia Demo Repository
Demo repository for the Ersilia Model Hub
https://github.com/ersilia-os/eos-demo
Completed
0
1
0
1
9
2
DhanshreeA, miquelduranfrigola
Lite Ersilia Models based on neural networks
A light version of Ersilia models
https://github.com/ersilia-os/eos-lite-chem
Completed
Tool
0
0
1
1
30
2
GemmaTuron, miquelduranfrigola
Ersilia Model Contribution
Template repository to add new models to the Ersilia Model Hub
https://github.com/ersilia-os/eos-template
Completed
3
5
7
2
191
13
Abellegese, AnushkaShreyam, DhanshreeA, GemmaTuron, GrantBirki, HellenNamulinda, JHlozek, OlawumiSalaam, dzumii, honeyankit, ifeoluwafavour, megamanics, miquelduranfrigola
Update
Ersilia Model Hub template for model contribution
https://github.com/ersilia-os/eos-template-2
0
1
1
2
5
2
DhanshreeA, miquelduranfrigola
🎉 Welcome to the Ersilia Model Hub 🌟
The Ersilia Model Hub, a repository of AI/ML models for infectious and neglected disease research.
https://github.com/ersilia-os/ersilia
Completed
Tool
238
152
49
20
2,136
86
AC-Dap, Abellegese, AditiiTripathii, Ajoke23, Amna-28, AnshuKumari197, AnushkaShreyam, D1M1TR10S, Darkbeast-glitch, DhanshreeA, DokuaAsiedu, Elizabeth-Joseph-Mawutin, Faith-Adegoke, Femme-js, GemmaTuron, GrantBirki, HellenNamulinda, JHlozek, Jaya3112, JoyProg, Kcfreshly, KimFarida, Lehcar, Malikbadmus, Med16-11, OlawumiSalaam, Prachi-22-81, Riyabelle25, Rufaida98, SHRIYA1706, Sukriti-sood, ZakiaYahya, adebisi4145, adeola-dev, aderemi1224, anamika-yadav99, arushi2715, azycn, busiratbolanle, carcablop, daud99, dauinh, dchidindu5, dependabot[bot], dzumii, emmakodes, ericwang1409, ersilia-bot, febielin, github-actions[bot], harshita214, honeyankit, ifeoluwafavour, itsmedeepak, jeqcho, jubril-adeyi, julietugo, kartikey-vyas, kbetty, kurysauce, leoank, loweyvana, martwebber, megamanics, mercybassey, miquelduranfrigola, musasizivictoria, nicholas-kondal, olamidepeterojo, paulinebanye, pavithranair, pittmanriley, ps-19, raul-bermejo, samuelmaina, sayantani11, sdruskat, snufkinwa, svolk19-stanford, teddyCodex, thepinkelmo, theresahuang23, tongyu0924, tracynuwagaba, ugo-bee, victorabba
ersilia-api 🌍
Ersilia as a REST API for service to service operations
https://github.com/ersilia-os/ersilia-api
Todo
0
0
0
1
12
2
GrantBirki, miquelduranfrigola
modelhub-app
Streamlit-based app as a GUI for the Ersilia Model Hub
https://github.com/ersilia-os/ersilia-app
Completed
1
1
0
1
39
4
DhanshreeA, GemmaTuron, carcablop, miquelduranfrigola
Ersilia Assistant
A chat assistant to help you design experimental workflows in drug discovery using Ersilia models with ease!
https://github.com/ersilia-os/ersilia-assistant
4
0
7
2
65
3
DhanshreeA, GemmaTuron, miquelduranfrigola
ersilia-book
Ersilia Book repository
https://github.com/ersilia-os/ersilia-book
Discarded
1
1
0
1
12
1
miquelduranfrigola
Ersilia Client
Simple client to the Ersilia Model Hub for containerized models
https://github.com/ersilia-os/ersilia-client
In progress
0
3
0
1
19
4
AnushkaShreyam, DhanshreeA, GemmaTuron, miquelduranfrigola
Ersilia Figures
Images and figures used by Ersilia in the website, social media and presentations
https://github.com/ersilia-os/ersilia-figures
In progress
1
0
0
1
22
2
GemmaTuron, miquelduranfrigola
Welcome to the Ersilia Model Hub Introductory Course! 🎉
This is an introductory course to AI/ML applied to drug discovery
https://github.com/ersilia-os/ersilia-intro-workshop
Completed
1
0
0
1
30
2
GemmaTuron, miquelduranfrigola
Ersilia Maintenance
This repository contains maintenance workflows for the Ersilia Model Hub
https://github.com/ersilia-os/ersilia-maintenance
0
2
2
2
327
7
Abellegese, DhanshreeA, JuliaPoulson, dzumii, ersilia-bot, miquelduranfrigola, reneeperpignan
Maintained inputs for the Ersilia Model Hub
This repository contains maintained input data to be used in the Ersilia Model Hub precalculations
https://github.com/ersilia-os/ersilia-model-hub-maintained-inputs
In progress
0
0
0
1
11
3
GemmaTuron, miquelduranfrigola, samuelmaina
ersilia-model-workflows
Repository containing all the workflows to update and maintain Ersilia Models
https://github.com/ersilia-os/ersilia-model-workflows
0
0
1
1
75
2
GemmaTuron, miquelduranfrigola
Ersilia Packaging Based on FastAPI
Module to pack Ersilia models with FastAPI
https://github.com/ersilia-os/ersilia-pack
In progress
2
9
6
3
109
8
DhanshreeA, Faith-Adegoke, GemmaTuron, Malikbadmus, MissTife, OlawumiSalaam, P-Mefut, miquelduranfrigola
🤖 Welcome to Ersilia Self Service!
Run Ersilia Model Hub models on GitHub Actions
https://github.com/ersilia-os/ersilia-self-service
Completed
2
1
38
1
64
5
DhanshreeA, GemmaTuron, jmassardo, miquelduranfrigola, web-flow
📊 Ersilia Statistics Report
Collection of statistics from the Ersilia open source software tools
https://github.com/ersilia-os/ersilia-stats
In progress
3
0
1
1
316
9
Amy-038, GemmaTuron, Jantomz, aliisona, calebcapoccia, github-actions[bot], itsjackfan, jessiebean1030, miquelduranfrigola
Ersilia to CDD Vault
Ersilia Adaptor for making uploads to CDD vault for experimental results
https://github.com/ersilia-os/ersilia-to-cdd
Todo
0
0
0
2
2
2
DhanshreeA, miquelduranfrigola
Ersilia website
Website for the Ersilia Model Hub
https://github.com/ersilia-os/ersilia.io
Discarded
1
3
0
1
90
2
GemmaTuron, miquelduranfrigola
Welcome to the record linkage course!
Capacity building in ML delivered in the context of the ESTHER project.
https://github.com/ersilia-os/esther-workshop
Completed
Workshop
0
0
0
1
8
1
miquelduranfrigola
estherlinkage
Helper methods to simplify record linkage in the context of the ESTHER course.
https://github.com/ersilia-os/estherlinkage
In progress
Workshop
0
0
0
1
7
1
miquelduranfrigola
event-fund-ai-drug-discovery
Coding and data materials for the Event Fund AI for Drug Discovery Course
https://github.com/ersilia-os/event-fund-ai-drug-discovery
Completed
Workshop
11
2
0
1
96
4
GemmaTuron, JHlozek, Malikbadmus, miquelduranfrigola
Few-shot learning for molecular drug discovery
This repository contains a model for few-shot learning based on ChEMBL data
https://github.com/ersilia-os/few-shot-bioassays
In progress
Tool
1
0
3
2
55
3
andrewp2303, miquelduranfrigola, phevosp
Fast Forward Accelerator Ersilia game
A simple interaction game for the Fast Forward Accelerator
https://github.com/ersilia-os/ffwd-ersilia-game
Completed
Workshop
0
1
0
1
5
1
miquelduranfrigola
fps-grid
Converts molecular fingerprints to grids for image-based DL
https://github.com/ersilia-os/fps-grid
Completed
Tool
1
1
0
1
4
2
GemmaTuron, miquelduranfrigola
Griddify
Griddify high-dimensional tabular data for easy visualization and deep learning
https://github.com/ersilia-os/griddify
Completed
Tool
3
0
2
1
40
3
GemmaTuron, leoank, miquelduranfrigola
Grover featurizer
An interface to the GROVER model for molecule featurization
https://github.com/ersilia-os/groverfeat
Completed
Tool
1
2
0
1
8
1
GemmaTuron
h3d-screening-cascade-app
Lightweight models for the H3D screening cascade deployed in a simple Streamlit App
https://github.com/ersilia-os/h3d-screening-cascade-app
Completed
Tool
H3D Virtual Screening Cascade
3
0
0
1
12
3
GemmaTuron, JHlozek, miquelduranfrigola
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"
https://github.com/ersilia-os/h3d-screening-cascade-code
Completed
Analysis
1
0
1
1
10
2
GemmaTuron, JHlozek
H3D screening cascade
Repository containing the models from the manuscript "First fully automated AI/ML virtual screening cascade implemented at a drug discovery centre in Africa"
https://github.com/ersilia-os/h3d-screening-cascade-models
Completed
Analysis
0
0
0
1
10
3
GemmaTuron, JHlozek, miquelduranfrigola
Illness Metaphors Associated with Infectious and Neglected Tropical Diseases
This is an experimental repository for content creation using AI tools to capture text and images associated with disease
https://github.com/ersilia-os/illness-metaphors
In progress
Tool
0
0
0
2
28
1
miquelduranfrigola
Image-based chemical property descriptors for antimalarial drug screening
MolMap library for large datasets
https://github.com/ersilia-os/image-based-dl
Completed
Tool
0
0
0
1
17
2
GemmaTuron, nuriacami
The Isaura data store
A lake of precalculated properties of biomedical entities based on the Ersilia Model Hub
https://github.com/ersilia-os/isaura
In progress
Tool
1
2
2
4
100
5
DhanshreeA, GemmaTuron, JHlozek, leoank, miquelduranfrigola
keras-tuner-chem
A simple library to train ML models on Keras Tuner
https://github.com/ersilia-os/keras-tuner-chem
Discarded
Tool
0
0
0
1
2
1
miquelduranfrigola
Lazy QSAR
A library to build fast QSAR models
https://github.com/ersilia-os/lazy-qsar
Completed
Tool
4
2
0
1
31
3
GemmaTuron, HellenNamulinda, miquelduranfrigola
mock-website
https://github.com/ersilia-os/mock-website
Discarded
1
0
0
1
6
2
GemmaTuron, miquelduranfrigola
Ersilia Model Precalculation Pipeline
Ersilia's batch inference pipeline on the AWS cloud
https://github.com/ersilia-os/model-inference-pipeline
In progress
Tool
3
0
10
4
56
3
dmc-au, kartikey-vyas, nicholas-kondal
model-validations
This repository contains some model comparisons and validations for the Ersilia Model Hub.
https://github.com/ersilia-os/model-validations
In progress
Analysis
0
3
2
1
31
5
DhanshreeA, GemmaTuron, Richiio, leilayesufu, miquelduranfrigola
MolBERT featurizer
A master featurizer to enable transfer learning for lite models
https://github.com/ersilia-os/molbertfeat
Completed
Tool
0
0
0
1
37
2
GemmaTuron, miquelduranfrigola
Targeted protein degradation in Mycobacterium tuberculosis
Targeted protein degradation in Mycobacterium Tuberculosis
https://github.com/ersilia-os/mtb-targeted-protein-degradation
In progress
Analysis
Targeted protein degradation for tuberculosis
2
0
3
2
35
2
arnaucoma24, miquelduranfrigola
multitask-classifier-qsar
Default multi-task classifier for QSAR modeling for the Ersilia Model Hub
https://github.com/ersilia-os/multitask-classifier-qsar
0
0
0
2
3
1
miquelduranfrigola
Olinda
Chemistry model distillation, based on 1024-dimensional embeddings
https://github.com/ersilia-os/olinda
In progress
Tool
5
1
2
1
114
4
GemmaTuron, JHlozek, leoank, miquelduranfrigola
olinda-tdc
https://github.com/ersilia-os/olinda-tdc
0
0
0
1
6
1
JHlozek
On-disk X-Y
Manage X and Y matrices on disk for scalable machine learning
https://github.com/ersilia-os/ondisk-xy
Completed
Tool
0
0
0
1
16
1
miquelduranfrigola
open-data-cleaning
Repository with notebooks that clean open data files downloaded from different sources
https://github.com/ersilia-os/open-data-cleaning
In progress
Analysis
1
1
1
1
8
1
GemmaTuron
New ligands for the MurD Open Source Antibiotics challenge
Submission to the Open Source Antibiotics MurD challenge, in collaboration with SBNB at IRB Barcelona
https://github.com/ersilia-os/osa-murd
Completed
Analysis
Open Source Antibiotics
3
1
0
1
79
4
GemmaTuron, aleixgimeno, arnaucoma24, miquelduranfrigola
PfATP4 protein structure predicted with AlphaFold2
AlphaFold prediction of the structure of the P.falciparum ATP4 ion channel for OSM.
https://github.com/ersilia-os/osm-pfatp4-structure
Completed
Analysis
Open Source Antimalarials
1
1
0
1
16
1
miquelduranfrigola
Open Source Malaria Series 4 Candidates by Ersilia Open Source Initiative
Generation of novel antimalarial candidate drugs from the OSM Series 4.
https://github.com/ersilia-os/osm-series4-candidates
Completed
Analysis
Open Source Antimalarials
3
0
1
2
65
2
GemmaTuron, miquelduranfrigola
OSM Series 4 Candidates with Deep Generative Models - Round 2
A new round of series 4 candidates, including new low-data generative models and improved predictors
https://github.com/ersilia-os/osm-series4-candidates-2
Completed
Analysis
Open Source Antimalarials
1
1
0
1
70
2
GemmaTuron, miquelduranfrigola
Open Source Malaria Series 4 Manuscript
This repository contains executable notebooks and links related to the OSM Series 4 work by Ersilia
https://github.com/ersilia-os/osm-series4-manuscript
Completed
Analysis
Open Source Antimalarials
0
0
0
2
16
2
GemmaTuron, miquelduranfrigola
OSM series 4 characteristics app
A simple app to explore the Series 4 compounds from OSM.
https://github.com/ersilia-os/osm-series4-predictive-model
Completed
Analysis
Open Source Antimalarials
0
0
0
1
23
2
GemmaTuron, miquelduranfrigola
osm-series4-synthesis-round1
Selection of candidates for first round of experimental synthesis
https://github.com/ersilia-os/osm-series4-synthesis-round1
Completed
Analysis
Open Source Antimalarials
1
1
0
1
24
1
GemmaTuron
osm-series4-synthesis-round2
New round of generative synthesis for new Series 4 compounds based on experimental validations from previous work
https://github.com/ersilia-os/osm-series4-synthesis-round2
Completed
Analysis
Open Source Antimalarials
0
0
0
1
15
1
GemmaTuron
Molecular docking with aminodeoxychorismate synthase component 1 (PabB), from *B. subtilis*
Docking experiments for the PABB enzyme, done in collaboration with University of Bristol
https://github.com/ersilia-os/pabb-docking
Completed
Analysis
African pharmacogenomics
1
1
0
1
22
2
GemmaTuron, lynden95
Browse AI-Based Pharmacogenomics Predictions Relevant to African Populations
Simple app to browse pharmacogenomics predictions relevant to Africa
https://github.com/ersilia-os/pharmacogx-app
In progress
Tool
0
0
0
2
8
1
miquelduranfrigola
PharmacoGx ARSA
Look for abundant region specific alleles for pharmacogenomics
https://github.com/ersilia-os/pharmacogx-arsa
Completed
Analysis
African pharmacogenomics
1
0
0
2
31
3
AnnaMontaner, GemmaTuron, miquelduranfrigola
PharmacoGx Embeddings
Pharmacogenomics knowledge graph embeddings and related analyses
https://github.com/ersilia-os/pharmacogx-embeddings
In progress
Tool
Analysis
African pharmacogenomics
3
0
5
3
176
3
AnnaMontaner, GemmaTuron, miquelduranfrigola
Python typed template 🐍
Python project template with type checking and Makefile 🐍
https://github.com/ersilia-os/python-typed-template
0
0
0
0
182
4
dependabot[bot], github-actions[bot], snapshot, tekumara
python101
An introductory course to the Python programming language for chemists and biologists
https://github.com/ersilia-os/python101
Completed
Workshop
4
1
0
1
13
1
GemmaTuron
SARS-CoV-2 Chemical Space
This repository explores the chemical space associated with SARS-CoV-2 according to manually curated data at UB-CeDD
https://github.com/ersilia-os/sars-cov-2-chemspace
In progress
Analysis
NiDNA
1
0
1
2
80
2
GemmaTuron, miquelduranfrigola
slack 💬
A slash command Slack bot for Ersilia
https://github.com/ersilia-os/slack
In progress
Tool
0
0
0
1
6
1
GrantBirki
SMILES to 3D conformers
Convert a list of SMILES molecules to 3D conformers within reasonable time
https://github.com/ersilia-os/smiles-to-3d
Completed
Tool
Scaffold Hopping from Natural Products
3
1
1
2
17
2
GemmaTuron, miquelduranfrigola
Stylia: decent scientific plot styles
Decent scientific plot styles
https://github.com/ersilia-os/stylia
Completed
Tool
2
1
0
1
27
5
DhanshreeA, GemmaTuron, JHlozek, P-Mefut, miquelduranfrigola
Visualize the chemical space with TMAP
Visualization of the chemical space based on TMAP trees
https://github.com/ersilia-os/tmap-chemistry
In progress
Tool
0
0
0
1
5
1
miquelduranfrigola
Ligand-Based 3D screening with VSFlow
Ligand-based virtual screening based on vsflow
https://github.com/ersilia-os/vsflow-ligand-based-3d-screening
Completed
Tool
1
0
0
2
9
2
GemmaTuron, miquelduranfrigola
XAI4Chem
Basic explainable AI for QSAR chemistry models
https://github.com/ersilia-os/xai4chem
In progress
Tool
0
2
1
3
60
3
GemmaTuron, HellenNamulinda, miquelduranfrigola
ZairaChem: Automated ML-based (Q)SAR
Automated QSAR based on multiple small molecule descriptors
https://github.com/ersilia-os/zaira-chem
Completed
Tool
H3D Virtual Screening Cascade
34
11
12
5
217
5
GemmaTuron, HellenNamulinda, JHlozek, marcostorrework, miquelduranfrigola
zaira-chem-tdc
This repository contains the benchmarking of ZairaChem using the Therapeutics Data Commons Datasets
https://github.com/ersilia-os/zaira-chem-tdc
Completed
Analysis
H3D Virtual Screening Cascade
2
1
0
1
3
1
GemmaTuron
zaira-chem-tdc-benchmark
This repository contains the ZairaChem models built on the ADMET datasets from Therapeutics Data Commons
https://github.com/ersilia-os/zaira-chem-tdc-benchmark
Completed
Analysis
H3D Virtual Screening Cascade
3
0
0
1
10
1
GemmaTuron
zairachem-docker
https://github.com/ersilia-os/zairachem-docker
0
1
7
2
32
2
GemmaTuron, arnaucoma24
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