To Download: Click Here

Stepwise MLR v1.2 tool [Last Updated on 24 March 2017] perform stepwise Multiple Linear Reaction using two methods: 1) using alpha value (t-test), 2) using F value. User can also select data pre-treatment option to remove constant and inter-correlated descriptors prior to performing stepwise MLR. Three output files are generated 1) LogFile.txt : Consist of names of descriptor (constant and/or intercorrelated) removed based on variance and correlation-coefficient cut-off; 2) SMLR.txt : Information regarding descriptor selected/removed along with validation parameters at each step, based on f-values (F-to-Enter,F-to-Remove) or alpha-value (alpha-to-Enter,alpha-to-Remove) cut-offs; 3) xlsx/xls/csv file : consist of set of descriptors selected (along with activity/property column) after performing stepwise MLR. 

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 consists of library files required for running the program. Check the format of training set input file (.xlsx/.xls/.csv) before using the program (sample file is provided in Data Folder). *Manual is provided in the program folder.

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

Reference Articles for Stepwise MLR

·S-MLR Algorithm Reference: https://onlinecourses.science.psu.edu/stat501/node/88

  • Ambure, Pravin, Rahul Balasaheb Aher, Agnieszka Gajewicz, Tomasz Puzyn, and Kunal Roy. "“NanoBRIDGES” software: Open access tools to perform QSAR and nano-QSAR modeling." Chemometrics and Intelligent Laboratory Systems 147 (2015): 1-13.