A case study on hybrid machine learning and quantum-informed modelling for solubility prediction of drug compounds in organic solvents

Digital Discovery 2026 Open access

Read full text
Authors: W.J. Wang, Isabel Cooley, Morgan R. Alexander, Ricky D. Wildman, Anna K. Croft, B. Johnston
DOI: 10.1039/d5dd00456j
Cited by: 4
References: 62

Abstract

Machine learning pipeline integrates COSMO-RS and multiple molecular descriptors to predict and interpret solubility across diverse solute–solvent systems.

Fields of Study & Subjects

Machine Learning in Materials Science Computational Drug Discovery Methods Crystallography and molecular interactions

Publication details

Journal / source
Digital Discovery
Publisher
Royal Society of Chemistry (RSC)
Volume
5
Issue
2
Pages
716–733
Publication date
1 January 2026
Language
EN