JDescriptors
An Open-Access Molecular Descriptor Platform for QSAR Modelling
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What is JDescriptors?
JDescriptors is an advanced Python tool that calculates a wide range of molecular descriptors, including specialized chirality-aware descriptors, from 3D molecular structures. It is designed to help researchers better understand and address chirality cliffs—situations where small changes in a molecule's chirality lead to large changes in its biological activity. By providing these accessible descriptors, JDescriptors improves the understanding of structure-activity relationships (SAR) and helps create more reliable predictive models for drug discovery.
What are the Advantages JDescriptors?
Open Source and Freely Available
Different types of molecular descriptors including Chirality-aware, Atom pairs, functional, Quantum mechanical, among other. Total count is more than 15, 000 molecular descriptors
Easily Interpretable
Standalone and Platform-Independent
Computational Efficiency by leveraging multiprocessing and available for major operating systems viz. Windows, iOS, and Linux
Reproducible Results and No Missing Values
How JDescriptors Works?
There are 2 ways to perform descriptors calculation using JDescriptors, either using the online platform or setup the desktop version of python script. Users just need to submit multiple structural input files in Mol2 format, wait for the calculations to complete, and download the result file in CSV format, which can be read and processed by a Spreadsheet software.
Online Platform Interface
Guides on Using the Desktop Version
Award
The project received a Gold Metal award in the e-Inovasi Competition 2025 at the IMU University Learning Resources Festival 2025 (iLRF 2025), 27 August 2025
Developers
The platform is jointly developed by researchers from Sunway University, Malaysia, Dr. D. Y. Patil Institute of Technology, India, Vidya Bharti Mahavidyalaya University, India, and Al-Ahliyya Amman University, Jordan.
Sunway University, Malaysia
Dr. D. Y. Patil Institute of Technology, India
Vidya Bharati Mahavidyalaya, India
Al-Ahliyya Amman University, Jordan
Reference
If you find the platform useful in your research, please cite the following article:
Masand, VH, Masand, GS, Al-Hussain, SA, Jawarkar, RD, Rastija, V. and Zaki, MEA (2025) PyDescriptorC*: A Descriptor Calculation Tool for Decoding Chirality Cliffs and Revealing Hidden Patterns in Drug Discovery. RHAZES: Green and Applied Chemistry, 21, 32 - 51. https://doi.org/10.26434/chemrxiv-2025-w3k4n
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