Topic: "qsar-models"
MolecularAI/QSARtuna
QSARtuna: QSAR model building with the optuna framework
Language: Jupyter Notebook - Size: 106 MB - Last synced at: 4 months ago - Pushed at: 9 months ago - Stars: 115 - Forks: 17
althonos/peptides.py
Physicochemical properties, indices and descriptors for amino-acid sequences.
Language: Python - Size: 278 KB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 99 - Forks: 16
yasminenahal/hitl-al-gomg
Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation.
Language: Jupyter Notebook - Size: 1.46 GB - Last synced at: 30 days ago - Pushed at: 3 months ago - Stars: 15 - Forks: 1
xHaMMaDy/AD-scRNA2QSAR
A comprehensive computational pipeline that bridges single-cell genomics and cheminformatics to accelerate Alzheimer's Disease research. This project integrates advanced bioinformatics and machine learning to create a seamless workflow from raw single-cell RNA sequencing data to predictive drug discovery models.
Language: Jupyter Notebook - Size: 2.32 MB - Last synced at: 17 days ago - Pushed at: 17 days ago - Stars: 6 - Forks: 0
NikhilMukraj/mod-qsar
A modular inverse QSAR pipeline
Language: Python - Size: 20.1 MB - Last synced at: about 2 months ago - Pushed at: 11 months ago - Stars: 5 - Forks: 0
MolecularAI/MMP_project 📦
Code for paper
Language: Jupyter Notebook - Size: 9.67 MB - Last synced at: about 1 year ago - Pushed at: over 2 years ago - Stars: 5 - Forks: 1
quantaosun/QSAR-COVID-19
Open Source, machine learning QSAR model with public data or your local data, The model utilises molecular descriptors as the independent variable, bioactivity as the dependent variable, random forest as a mathematical model.
Language: Jupyter Notebook - Size: 403 KB - Last synced at: about 1 year ago - Pushed at: about 2 years ago - Stars: 4 - Forks: 3
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: about 4 years ago - Stars: 3 - Forks: 0
pritampanda15/Drug-Designing
Drug Discovery Methods | Drug Designing Pipelines
Language: Jupyter Notebook - Size: 142 MB - Last synced at: about 12 hours ago - Pushed at: 9 months ago - Stars: 2 - Forks: 1
shubhahegde2002/LC50-toxicity-predictor-app-Using-Machine-Learning-and-QSAR-Modeling
Quantitative structure activity relationship models (QSAR models) using 6 molecular descriptors of 908 chemicals to predict quantitative acute aquatic toxicity (LC50 value) towards the fish Pimephales promelas (fathead minnow).
Language: Jupyter Notebook - Size: 2.77 MB - Last synced at: over 2 years ago - Pushed at: over 2 years ago - Stars: 2 - Forks: 1
ALescoulie/QSAR-monomer-reactivity-prediction
Research project predicting monomer pair reactivity ratios with QSAR models based on the U-V scheme and quantum chemical descriptors.
Language: Jupyter Notebook - Size: 4.33 MB - Last synced at: almost 2 years ago - Pushed at: about 4 years ago - Stars: 2 - Forks: 1
hydrodynamicstability/publicationlist
C. Tong List of Selected Publications & Abstracts
Size: 12.6 MB - Last synced at: 25 days ago - Pushed at: 25 days 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: 16 days ago - Pushed at: about 1 year ago - Stars: 1 - Forks: 1
Dazai210/AD-scRNA2QSAR
Accelerate Alzheimer's Disease research with our AD-scRNA2QSAR pipeline. Transform scRNA-seq data into QSAR models seamlessly. 🌟🛠️
Language: Jupyter Notebook - Size: 2.31 MB - Last synced at: 19 days ago - Pushed at: 19 days ago - Stars: 0 - Forks: 0
emmelievanderveer/ACMDD
Code used in the elective course Advanced Computational Methods in Drug Discovery: AI and Physics-Based Simulations at Leiden University.
Language: Jupyter Notebook - Size: 39.5 MB - Last synced at: 28 days ago - Pushed at: 28 days ago - Stars: 0 - Forks: 0
manbaritone/GraphEGFR
GraphEGFR source codes and datasets
Language: Python - Size: 554 KB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 1
moonblume/hERG_predictor
Prediction and Understanding of hERG Inhibition using Machine Learning and Structure-Based Drug Design
Size: 0 Bytes - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 0
Ethisak/IR-Fingerprint
Prediction of physicochemical properties using molecular fingerprints based on MIR spectra.
Language: Python - Size: 609 KB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 0
aminuldu07/SENDQSARpy
SENDQSARpy package facilitates developing Quantitative Structure-Activity Relationship (QSAR) models using the SEND database. It streamlines data acquisition, preprocessing, descriptor calculation, and model evaluation, enabling researchers to efficiently explore molecular descriptors and create robust predictive models.
Language: Jupyter Notebook - Size: 5.52 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0
meenub-18/ML
Machine Learning for Scientific coding
Language: Jupyter Notebook - Size: 272 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0
derekgan08/QSAR-biodegradability-prediction
Predicting biodegradability using QSAR models with K-Nearest Neighbors, Decision Tree, Neural Network, Logistic Regression
Language: Jupyter Notebook - Size: 3.53 MB - Last synced at: 5 months ago - Pushed at: 7 months ago - Stars: 0 - Forks: 0
RollerCoaster1899/AutoQSAR
Automatic QSAR workflow for Python
Language: Python - Size: 164 MB - Last synced at: 12 months ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0
cpayal/caddtools
A one stop destination of open source tools in Computer Aided Drug Design (CADD)
Language: JavaScript - Size: 9.57 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
trizkynoviandy/qsar-bace1
Classify beta-secretase 1 inhibitor with ensemble machine learning algorithms
Language: Jupyter Notebook - Size: 552 KB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0
glezdiazh/MCDCALC
MCDCalc: Calculation of Markov Singular Values Molecular Descriptors Online Tool
Language: Java - Size: 21.5 MB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 1
kunaL9804/QSAR-Modelling
Developing a regression-based QSAR (quantitative structure-activity relationships) model to identify compounds that have 3-chymotrypsin-like protease (3CLpro) inhibitory activity.
Language: Jupyter Notebook - Size: 1.35 MB - Last synced at: over 2 years ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 1
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: almost 2 years ago - Pushed at: about 4 years ago - Stars: 0 - Forks: 1
