Search Results - RepositoryStats

272

973

bsd-3-clause

31

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

ddi ppi qsar covid19 toolkit side-effects deep-learning bioinformatics drug-discovery dti-prediction drug-repurposing repurposing-drugs virtual-screening drug-drug-interaction drug-target-interaction drug-property-prediction drug-target-interactions protein-function-prediction protein-protein-interaction

Created 2020-03-19

529 commits to master branch, last one 5 months ago

OpenChem Mariewelt

113

677

mit

36

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

qsar pytorch drug-design deep-learning drug-discovery machine-learning predictive-modeling deep-neural-networks computational-biology computational-chemistry graph-convolutional-networks

Created 2018-07-10

444 commits to master branch, last one 2 years ago

ReLeaSE isayev

135

352

mit

19

Deep Reinforcement Learning for de-novo Drug Design

qsar deeplearning drug-discovery cheminformatics molecular-modeling reinforcement-learning

Created 2018-04-26

160 commits to master branch, last one 2 years ago

QSARtuna MolecularAI

15

98

apache-2.0

5

QSARtuna: QSAR model building with the optuna framework

qsar optuna chemprop compchem qsar-models explainability peptide-modelling uncertainty-estimation computational-chemistry hyperparameter-optimization

Created 2022-01-21

82 commits to master branch, last one 12 days ago

clamp ml-jku

6

90

other

5

Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language

qsar zero-shot assay-modeling drug-discovery cheminformatics machine-learning contrastive-learning

Created 2023-01-22

37 commits to main branch, last one about a month ago

Peptides dosorio

21

79

unknown

4

An R package to calculate indices and theoretical physicochemical properties of peptides and protein sequences.

cran qsar peptides bioinformatics calculate-indices protein-sequences

Created 2014-02-07

469 commits to master branch, last one 10 months ago

chemical_representation_learning_for_toxicity_prediction PaccMann

15

55

mit

8

Chemical representation learning paper in Digital Discovery

qsar pytorch deep-learning chemoinformatics property-prediction toxicity-prediction

Created 2020-09-09

49 commits to master branch, last one 5 months ago

QSPRpred CDDLeiden

7

46

mit

3

A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.

qsar qspr drug-discovery cheminformatics machine-learning

Created 2023-01-13

2,562 commits to main branch, last one about a month ago