AD Using Standardization Approach

Applicability Domain (using standardization approach) v1.0 is a tool to find out compounds (test set/query compounds) that are outside the applicability domain of the built QSAR model and it also detects outliers present in the training set compounds.

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 (.xlsx/.xls/.csv) before using the program (sample files are provided in Data Folder). *Manual is provided in the program folder.

File Format: Compound number (first column), Descriptors (Subsequent Columns)

Reference for AD using Standardization method

Roy, Kunal, Supratik Kar, and Pravin Ambure. "On a simple approach for determining applicability domain of QSAR models." Chemometrics and Intelligent Laboratory Systems 145 (2015): 22-29.

Send your feedback at : Prof. KUNAL ROY <kunalroy_in@yahoo.com>

Drug Theoretics and Cheminformatics (DTC) Laboratory,

Jadavpur University, Kolkata, INDIA

Software Developer and Website designed by: Pravin Ambure <ambure.pharmait@gmail.com>

Page updated

Google Sites

Report abuse