To Download: Click Here

Partial Least Squares version 1.0 tool can be used to develop QSAR models using partial least squares (PLS) technique and further it can also be used to perform validation of the developed PLS model via computing various internal and external validation metrics. The tool follows Non-linear Iterative Partial Least Squares (NIPALS) algorithm as described in the literature [Ref. 1]. In this tool, the optimal number of components for the PLS models can be defined by the user or can be decided by the tool based on the Q^2 (LOO) values judged after addition of next component. It is based on the fact that the program will stop if further addition of an additional component does not increase Q^2 (LOO) value for the training set by at least 5%.

Note that, though, a single PLS model can be built for multiple, correlated Y (or dependent) variables, but in the present tool, only single Y variable is allowed. This shortcoming will be fixed as soon as possible with the next version of tool.

To Download and Run the Program

Click on the download link above (it will direct you to google drive) and then press "ctrl + S (Windows) or cmd+S (Macs)" to save as zip file. Extract the .zip file and click on .jar file to run the program.

Note: The program folder will consist of three folders "Data", "Lib" and "Output". For user convenience, user may keep input files in "Data" folder and may save output file in "Output" folder."Lib" folder consist of library files required for running the program. Check the format of training and test sets input files (.csv/.xlsx/.xls) before using the program (sample files are provided in Data Folder). 

File Format: Compound number (first column), Descriptors (Subsequent Columns), Activity/Property (Last column)

     Reference

1. Wold, Svante, Michael Sjöström, and Lennart Eriksson. "PLS-regression: a basic tool of chemometrics." Chemometrics Intelligent Laboratory Systems 58.2 (2001): 109-130.