GitHub topics: qsar
ersilia-os/zaira-chem
Automated QSAR based on multiple small molecule descriptors
Language: Python - Size: 1020 MB - Last synced at: 9 days ago - Pushed at: 5 months ago - Stars: 35 - Forks: 12
UnixJunkie/molenc
MolEnc: a molecular encoder using rdkit and OCaml.
Language: OCaml - Size: 9.04 MB - Last synced at: 7 days ago - Pushed at: 18 days ago - Stars: 19 - Forks: 2
phi-grib/flame
Modeling framework for eTRANSAFE project
Language: Python - Size: 15.7 MB - Last synced at: 8 days ago - Pushed at: about 1 year ago - Stars: 13 - Forks: 10
kexinhuang12345/DeepPurpose
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
Language: Jupyter Notebook - Size: 14.5 MB - Last synced at: 18 days ago - Pushed at: 11 months ago - Stars: 1,028 - Forks: 282
ml-jku/clamp
Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
Language: Python - Size: 1.13 MB - Last synced at: 20 days ago - Pushed at: 7 months ago - Stars: 96 - Forks: 6
Augus1999/bayesian-flow-network-for-chemistry
ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.
Language: Python - Size: 493 KB - Last synced at: 11 days ago - Pushed at: 27 days ago - Stars: 20 - Forks: 3
jeffrichardchemistry/pyADA
A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.
Language: Jupyter Notebook - Size: 2.59 MB - Last synced at: 13 days ago - Pushed at: about 1 year ago - Stars: 22 - Forks: 9
patonlab/wSterimol
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
Language: Python - Size: 989 KB - Last synced at: 21 days ago - Pushed at: almost 3 years ago - Stars: 29 - Forks: 10
MolecularAI/QSARtuna
QSARtuna: QSAR model building with the optuna framework
Language: Jupyter Notebook - Size: 106 MB - Last synced at: 28 days ago - Pushed at: 6 months ago - Stars: 115 - Forks: 17
PaccMann/chemical_representation_learning_for_toxicity_prediction
Chemical representation learning paper in Digital Discovery
Language: Jupyter Notebook - Size: 975 KB - Last synced at: 11 days ago - Pushed at: 11 months ago - Stars: 59 - Forks: 16
CDDLeiden/QSPRpred
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
Language: Jupyter Notebook - Size: 62 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 63 - Forks: 9
lacc-ufmg/datasets
Conjuntos de dados públicos dos diversos trabalhos do LACC.
Size: 26.7 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 1 - Forks: 0
nanxstats/logd74
A high-quality hand-curated logD7.4 dataset of 1,130 compounds
Size: 98.6 KB - Last synced at: 2 days ago - Pushed at: over 7 years ago - Stars: 20 - Forks: 9
molecularmodelinglab/PhaKinPro
Pharmacokinetic property prediction with QSAR modeling
Language: CSS - Size: 27.3 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 6 - Forks: 2
dangnh0611/kaggle_leash_belka
11th place solution of NeurIPS 2024 - Predict New Medicines with BELKA competition on Kaggle: https://www.kaggle.com/competitions/leash-BELKA
Language: Jupyter Notebook - Size: 7.69 MB - Last synced at: 15 days ago - Pushed at: 10 months ago - Stars: 7 - Forks: 2
KISysBio/OPLRAreg
Mixed Integer Piecewise Regression Algorithm with Regularisation
Language: Python - Size: 61.5 KB - Last synced at: 8 days ago - Pushed at: over 4 years ago - Stars: 5 - Forks: 0
jeffrichardchemistry/molbokeh
A new python package to visualize molecules in dots hover
Language: Jupyter Notebook - Size: 979 KB - Last synced at: about 2 months ago - Pushed at: about 1 year ago - Stars: 12 - Forks: 1
Ishan-Kumar2/Molecular_VAE_Pytorch
PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Language: Python - Size: 18.1 MB - Last synced at: 6 days ago - Pushed at: about 4 years ago - Stars: 28 - Forks: 10
patonlab/Sterimol 📦
Calculate Sterimol Parameters from Sructure Input/Output Files
Language: Python - Size: 2.54 MB - Last synced at: 9 days ago - Pushed at: over 4 years ago - Stars: 21 - Forks: 7
pritampanda15/Drug-Designing
Drug Discovery Methods | Drug Designing Pipelines
Language: Jupyter Notebook - Size: 142 MB - Last synced at: 5 days ago - Pushed at: 5 months ago - Stars: 0 - Forks: 1
Mariewelt/OpenChem
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Language: Python - Size: 162 MB - Last synced at: 5 months ago - Pushed at: over 1 year ago - Stars: 679 - Forks: 115
isayev/ReLeaSE
Deep Reinforcement Learning for de-novo Drug Design
Language: Jupyter Notebook - Size: 439 MB - Last synced at: 5 months ago - Pushed at: over 3 years ago - Stars: 353 - Forks: 135
djoy4stem/tox_21_qsar
Descriptive analysis and QSAR modelling for tox_21 datasets
Language: Jupyter Notebook - Size: 15.5 MB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 0 - Forks: 1
UnixJunkie/rankers
Reference implementation of the Vanishing Ranking Kernels (VRK) method
Language: OCaml - Size: 361 KB - Last synced at: 7 days ago - Pushed at: over 2 years ago - Stars: 5 - Forks: 0
Manas02/analogue-split
pip install analoguesplit
Language: Jupyter Notebook - Size: 12.2 MB - Last synced at: 14 days ago - Pushed at: 6 months ago - Stars: 1 - Forks: 0
kamilpytlak/InhibiPro
🧪 InhibiPro - a web-based application for predicting the pharmacological activity of new drugs
Language: PureBasic - Size: 309 MB - Last synced at: 4 months ago - Pushed at: 6 months ago - Stars: 2 - Forks: 2
kamilpytlak/MoleculaPy
👨🔬 A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures
Language: Python - Size: 307 KB - Last synced at: 26 days ago - Pushed at: 8 months ago - Stars: 1 - Forks: 1
filipsPL/tox24challenge
Dataset used in Tox24 challenge
Size: 2.56 MB - Last synced at: about 2 months ago - Pushed at: 7 months ago - Stars: 1 - Forks: 0
martin-sicho/genui-docker
A repository to build and deploy GenUI docker images. GenUI is a collection of web services for interactive molecular generation, QSAR modelling and chemical space visualization.
Language: Shell - Size: 20.8 MB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 7 - Forks: 7
arthurcerveira/MTDD-Evaluation-Framework
Evaluation Framework for AI-driven Molecular Design of Multi-target Drugs
Language: Python - Size: 89.5 MB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 0 - Forks: 0
RollerCoaster1899/AutoQSAR
Automatic QSAR workflow for Python
Language: Python - Size: 164 MB - Last synced at: 8 months ago - Pushed at: 11 months ago - Stars: 0 - Forks: 0
NikhilMukraj/mod-qsar
A modular inverse QSAR pipeline
Language: Python - Size: 20.1 MB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 5 - Forks: 0
jeffrichardchemistry/SpectraFP
A package to perform fingerprints from spectroscopy datas.
Language: Jupyter Notebook - Size: 142 MB - Last synced at: about 15 hours ago - Pushed at: 9 months ago - Stars: 7 - Forks: 2
pnhuy/sk-chem
Wrapper to leverage cheminformatics tasks within scikit-learn workflows
Language: Python - Size: 118 KB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 0 - Forks: 0
martin-sicho/genui
The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.
Language: Python - Size: 48.5 MB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 30 - Forks: 12
dosorio/Peptides
An R package to calculate indices and theoretical physicochemical properties of peptides and protein sequences.
Language: R - Size: 5.68 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 73 - Forks: 21
olegbrz/QSAR-Bioacumulation
R implementation of QSAR (Quantitative Structure-Activity Realtionship) trees to predict the bioconcentration of chemical compounds.
Size: 778 KB - Last synced at: 10 months ago - Pushed at: almost 4 years ago - Stars: 1 - Forks: 0
D-Cru/NoiseEstimator
Estimate maximum performance bounds based on experimental errors for ML datasets
Language: Jupyter Notebook - Size: 1.77 MB - Last synced at: 8 days ago - Pushed at: 11 months ago - Stars: 1 - Forks: 1
MolecularAI/MMP_project 📦
Code for paper
Language: Jupyter Notebook - Size: 9.67 MB - Last synced at: 12 months ago - Pushed at: about 2 years ago - Stars: 5 - Forks: 1
drug-design/course
drugdesign.org source of truth
Size: 2.1 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 11 - Forks: 3
mgromel/antiviral_models
Supplementary repository to the publication "Hybrid machine learning and experimental studies of antiviral potential of ionic liquids against P100, MS2, and Phi6"
Language: Jupyter Notebook - Size: 109 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0
AtilMohAmine/QSAR-Bioactivity-Predictor
QSAR Bioactivity Predictor is a Python application that allows users to create QSAR models to predict bioactivity for a specific target.
Language: Python - Size: 19.5 MB - Last synced at: 12 days ago - Pushed at: over 1 year ago - Stars: 2 - Forks: 0
cptbern/QSAR_DILI_2019
Training data for "Prediction of clinically relevant drug-induced liver injury from structure using machine learning" (Hammann et al., J Appl Toxicol . 2019 Mar;39(3):412-419)
Size: 3.33 MB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 3 - Forks: 0
rongma6/QSARMPC_DTIMPC
Secure multiparty computation for privacy-preserving drug discovery
Language: Python - Size: 18 MB - Last synced at: over 1 year ago - Pushed at: over 5 years ago - Stars: 5 - Forks: 3
UnixJunkie/hts_shrink
Reference implementation of the Distance-Based Boolean Applicability Domain for HTS datasets
Language: OCaml - Size: 2.55 MB - Last synced at: 7 days ago - Pushed at: over 1 year ago - Stars: 7 - Forks: 2
martin-sicho/genui-gui
GenUI frontend application. It provides a GUI to the GenUI REST API web services.
Language: JavaScript - Size: 24.5 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 15 - Forks: 5
KISysBio/modSAR
Source code for the paper Cardoso-Silva, J., Papageorgiou, L. G. & Tsoka, S. (2019) Network-based piecewise linear regression for QSAR modelling. http://link.springer.com/10.1007/s10822-019-00228-6
Language: Jupyter Notebook - Size: 70.5 MB - Last synced at: over 1 year ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 1
john-fante/CHEMBL286-classification-ensemble-model
ChEMBL286 Classification with an Ensemble Model(CNN + CatBoostClassifier)
Language: Jupyter Notebook - Size: 2.49 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
Wishartlab-openscience/Biotransformer
A computational tool for the prediction and identification of metabolites.
Language: Java - Size: 69.2 MB - Last synced at: over 1 year ago - Pushed at: over 3 years ago - Stars: 2 - Forks: 1
coluccigiovanni16/GraphMachines-
Master Thesis Unisa-Ensicaen
Language: Jupyter Notebook - Size: 32.1 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 0
taraponglab/enraqsar-skinirritation
Predict Skin Irritation based on pIC50 using command-line tool application
Language: Python - Size: 1.32 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
alvesvm/scam_detective
A machine learning app to assess the aggregation potential of Small Colloidally-Aggregating Molecules (SCAMS).
Language: Jupyter Notebook - Size: 5.82 MB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 1 - Forks: 0
alvesvm/sars-cov-mpro
QSAR models and putative agents identified against SARS-CoV-2
Language: Jupyter Notebook - Size: 271 MB - Last synced at: over 1 year ago - Pushed at: about 3 years ago - Stars: 8 - Forks: 3
alvesvm/atla_curation
This repository contains supplementary materials for the Alternative to Laboratory Animals publication about data reproducibility in animal testing and the impact of data curation on machine learning models.
Size: 40 MB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 1 - Forks: 1
LabMolUFG/automated-qsar-framework
Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software
Size: 70.4 MB - Last synced at: over 1 year ago - Pushed at: about 5 years ago - Stars: 16 - Forks: 6
trizkynoviandy/qsar-ache-inhibitor
Classify acetylcholinesterase inhibitor with LightGBM
Language: Jupyter Notebook - Size: 246 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
marcin-cieslak/mao-qsar
QSAR models and data used for MAO-A and MAO-B virtual screening.
Language: Python - Size: 146 KB - Last synced at: over 1 year ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0
jeffrichardchemistry/pySiRC
Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
Language: Python - Size: 233 MB - Last synced at: almost 2 years ago - Pushed at: over 3 years ago - Stars: 11 - Forks: 4
jeffrichardchemistry/pyCheckmol
Application for detecting functional groups of a molecules.
Language: Python - Size: 1.21 MB - Last synced at: over 1 year ago - Pushed at: almost 2 years ago - Stars: 3 - Forks: 1
david-leon/HAG-Net
Code for "Enhance Information Propagation for Graph Neural Network by Heterogeneous Aggregations"
Language: Python - Size: 741 KB - Last synced at: almost 2 years ago - Pushed at: almost 4 years ago - Stars: 8 - Forks: 2
shaimaaK/AI-based-QSAR-for-Alzheimers-disease
AI-based Quantitative structure Activity relationship study for Alzheimer's disease
Language: Jupyter Notebook - Size: 10.8 MB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0
fhaive/nextcast
Nextcast: a software suite to analyse and model toxicogenomics data
Language: R - Size: 62.3 MB - Last synced at: almost 2 years ago - Pushed at: about 3 years ago - Stars: 1 - Forks: 0
jurevito/molecule-solubility
Molecule water solubility prediction using DeepChem.
Language: Jupyter Notebook - Size: 73.2 KB - Last synced at: over 1 year ago - Pushed at: over 3 years ago - Stars: 3 - Forks: 2
plissonf/ML-guided-discovery-and-design-of-non-hemolytic-peptides
Classification models for hemolytic nature and hemolytic activity predictions in peptide/protein sequences
Language: Jupyter Notebook - Size: 26.2 MB - Last synced at: almost 2 years ago - Pushed at: over 2 years ago - Stars: 9 - Forks: 7
Henrique-rt/QSAR_applicability_domain_convex_hull
Allows to visualize and analyze if the molecules of the test set and of an external set are contained in the convex hull defined by the molecules of the training set.
Language: Python - Size: 56.6 KB - Last synced at: about 2 years ago - Pushed at: almost 3 years ago - Stars: 5 - Forks: 2
dopewevmond/fyp
Machine learning models to obtain drug candidates for Diabetes and Pompe's disease
Language: Jupyter Notebook - Size: 1.1 MB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0
zarzana/ALK5-ML
Data and code for training machine learning regression models on ALK-5 pIC50 data.
Language: Python - Size: 4.6 MB - Last synced at: about 2 years ago - Pushed at: about 3 years ago - Stars: 3 - Forks: 1
joseias/ProtMetricsV20
ProtMetrics is a library to compute molecular descriptors that can be used for QSAR and machine learning modeling.
Language: Java - Size: 9.9 MB - Last synced at: about 2 years ago - Pushed at: almost 3 years ago - Stars: 1 - Forks: 0
marcabrus/TBVegaAddin
Vega integration inside the QSAR Toolbox
Language: C# - Size: 145 MB - Last synced at: over 1 year ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 0
SqrtNegInf/QSAR-to-SQL
Tools for converting Biobyte QSAR database to SQL
Language: Perl - Size: 12.7 KB - Last synced at: about 1 month ago - Pushed at: almost 7 years ago - Stars: 2 - Forks: 0
UnixJunkie/novartis-realistic-train-test-split
Comes from https://pubs.acs.org/doi/10.1021/acs.jcim.9b00375
Language: Python - Size: 90.8 KB - Last synced at: 26 days ago - Pushed at: over 5 years ago - Stars: 2 - Forks: 1
gallo-marinero/mod
Fully working version
Language: Python - Size: 33.1 MB - Last synced at: about 2 years ago - Pushed at: over 5 years ago - Stars: 0 - Forks: 1
HSL/PoulinTheil
Prediction of partition coefficient
Language: C# - Size: 10.7 KB - Last synced at: over 1 year ago - Pushed at: over 7 years ago - Stars: 0 - Forks: 0
