QSAR

Model Building And Training

ChemSAR: full workflow of building a Structure‑Activity/Property Relationship(SAR/SPR) model (online)
FL-QSAR: an horizontal federated-learning based QSAR platform

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Hierarchical-QSAR-Modeling: Implementation of Hierarchical H-QSAR Modeling Approach
mod-QSAR: modular inverse QSAR pipeline
QSAR_toolbox: scripts for QSAR model building and fingerprint generation
qsar-tools: Provides scripts for modeling quantitative structure-activity relationships (QSAR) from 2D chemical data, including creating descriptors and training linear models.
QSPRpred: QSPRpred is open-source software for building Quantitative Structure Property Relationship (QSPR) models, supporting research with a unified interface for different descriptors and machine learning algorithms.
Web 4D-QSAR: Open source web system to generate and validate QSAR modules.
QSAR_toolbox: scripts for QSAR model building and fingerprint generation
CPSign: Open Source Software tool for QSAR modeling using conformal and probabilistic prediction
TopoReg_QSAR: TR provides predictive performance that competes with deep-learning methods
QSARtuna: Automated QSAR Modeling Platform for Molecular Property Prediction in Drug Design

QSARTuna: QSARTuna is designed for building predictive QSAR models using hyperparameters optimized by Optuna, with features like Uncertainty Quantification and model explainability.

QComp: Based on pre-existing QSAR models, QComp utilizes the correlation inherent in experimental data to enhance prediction accuracy across various tasks.

EvoMPF: EvoMPF is a framework for evolutionary molecular pattern finding using SMARTS.

MolCompass: multi-tool for the navigation in chemical space and visual validation of QSAR/QSPR models