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

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.