QSAR|QSPR

Model Building And Training

• CPSign: CPSign: conformal prediction for cheminformatics modeling
  

  

• ChemSAR:

• FL-QSAR: Deep Neural Nets as a Method for Quantitative Structure–Activity Relationships
  

  

• Hierarchical-QSAR-Modeling:
  

• QSAR_toolbox:
  

• QSAR_toolbox:
  

• QSARtuna: QSARtuna: An Automated QSAR Modeling Platform for Molecular Property Prediction in Drug Design
  

  

• QSPRmodeler: QSPRmodeler - An open source application for molecular predictive analytics
  

  

• QSPRpred: QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool
  

  

• TopoReg_QSAR: Topological regression as an interpretable and efficient tool for quantitative structure-activity relationship modeling
  

  

• Web 4D-QSAR:
  

• mod-QSAR:
  

• qsar-tools:
  

3D

• 3D-MIL-QSAR: QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach
  

  

Hyperparameter Optimization

• QSARTuna:
  

RF

• QSAR Bioactivity Predictor: Transformer neural network for protein-specific drug discovery and validation using QSAR
  

  

QSAR data completion

• QComp: QComp: A QSAR-Based Data Completion Framework for Drug Discovery
  

  

Representation Optimization

• EvoMPF: An evolutionary algorithm for interpretable molecular representations
  

  

Reviews

• One size does not fit all: revising traditional paradigms for assessing accuracy of QSAR models used for virtual screening:

  

Visualisation

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