qsar-models

There are 24 repositories under qsar-models topic.

  • MolecularAI/QSARtuna

    QSARtuna: QSAR model building with the optuna framework

    Language:Jupyter Notebook10651916

  • althonos/peptides.py

    Physicochemical properties, indices and descriptors for amino-acid sequences.

    Language:Python766412
  • QSAR-activity-cliff-experiments

    MarkusFerdinandDablander/QSAR-activity-cliff-experiments

    Exploring QSAR Models for Activity-Cliff Prediction

    Language:Jupyter Notebook18325

  • yasminenahal/hitl-al-gomg

    Active learning workflow to train and fine-tune target molecular property predictors with chemist feedback in goal-oriented molecule generation.

    Language:Jupyter Notebook11101

  • PDelre93/hERG-QSAR

    This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals.

    8103

  • MolecularAI/MMP_project

    Code for paper

    Language:Jupyter Notebook5301

  • NikhilMukraj/mod-qsar

    A modular inverse QSAR pipeline

    Language:Python5200

  • 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 Notebook5102

  • 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 Notebook4103

  • 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)

    3100

  • 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 Notebook2122

  • D-Cru/NoiseEstimator

    Estimate maximum performance bounds based on experimental errors for ML datasets

    Language:Jupyter Notebook1101

  • hydrodynamicstability/publicationlist

    C. Tong List of Selected Publications & Abstracts

    1200

  • kiranfranklin999/Exploring_QSAR_from_data_curation_to_SAR

    Exploring QSAR: From Data Collection to Structure-Activity Relationship Analysis

    Language:Jupyter Notebook1100

  • cpayal/caddtools

    A one stop destination of open source tools in Computer Aided Drug Design (CADD)

    Language:JavaScript0100

  • glezdiazh/MCDCALC

    MCDCalc: Calculation of Markov Singular Values Molecular Descriptors Online Tool

    Language:Java0301

  • 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 Notebook02181

  • 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 Notebook0202

  • pritampanda15/Drug-Designing

    Drug Discovery Methods | Drug Designing Pipelines

    Language:Jupyter Notebook0100

  • RollerCoaster1899/AutoQSAR

    Automatic QSAR workflow for Python

    Language:Python0100

  • aminuldu07/SENDQSARpy

    This 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

  • derekgan08/linear-regression-gradient-descent

    Linear regression model using gradient descent algorithm for weight estimation of QSAR Biodegradation

    Language:Jupyter Notebook

  • derekgan08/QSAR-biodegradability-prediction

    Predicting biodegradability using QSAR models with K-Nearest Neighbors, Decision Tree, Neural Network, Logistic Regression

    Language:Jupyter Notebook

  • 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