QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models

J Chem Inf Model. 2019 Jun 24;59(6):2538-2544. doi: 10.1021/acs.jcim.9b00295. Epub 2019 May 24.

Abstract

Quantitative structure-activity relationships (QSAR) modeling is a well-known computational technique with wide applications in fields such as drug design, toxicity predictions, nanomaterials, etc. However, QSAR researchers still face certain problems to develop robust classification-based QSAR models, especially while handling response data pertaining to diverse experimental and/or theoretical conditions. In the present work, we have developed an open source standalone software "QSAR-Co" (available to download at https://sites.google.com/view/qsar-co ) to setup classification-based QSAR models that allow mining the response data coming from multiple conditions. The software comprises two modules: (1) the Model development module and (2) the Screen/Predict module. This user-friendly software provides several functionalities required for developing a robust multitasking or multitarget classification-based QSAR model using linear discriminant analysis or random forest techniques, with appropriate validation, following the principles set by the Organisation for Economic Co-operation and Development (OECD) for applying QSAR models in regulatory assessments.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Discriminant Analysis
  • Drug Design
  • Drug Discovery* / methods
  • Humans
  • Quantitative Structure-Activity Relationship*
  • Software*