CombinatorixPy: Advancing mixture descriptors for computational chemistry

CombinatorixPy: Advancing mixture descriptors for computational chemistry

Quantitative Structure-Activity/Property Relationship (QSAR/QSPR) is a machine learning approach to predict chemical and physical properties of pure compounds; however, it has limited application in multi-component compounds. The complex and layered nature of multi-component materials presents chall...

Full description

Saved in:
Bibliographic Details
Main Authors: Rahil Ashtari Mahini, Gerardo Casanola-Martin, Stephen Szwiec, Simone A. Ludwig, Bakhtiyor Rasulev
Format: Article
Language:English
Published: Elsevier 2025-02-01
Series:SoftwareX
Subjects:
Computational chemistry
Mixture-based QSAR
Mixture-based QSPR
Mixture descriptor
Combinatorial Descriptor
Cartesian product
Online Access:http://www.sciencedirect.com/science/article/pii/S2352711025000275
Tags: Add Tag
No Tags, Be the first to tag this record!

Similar Items

Similar Items