Computational intelligence analysis on drug solubility using thermodynamics and interaction mechanism via models comparison and validation

Computational intelligence analysis on drug solubility using thermodynamics and interaction mechanism via models comparison and validation

Abstract This study investigates the application of various regression models for predicting drug solubility in polymer and API-polymer interactions in complex datasets. Four models—Gaussian Process Regression (GPR), Support Vector Regression (SVR), Bayesian Ridge Regression (BRR), and Kernel Ridge...

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Bibliographic Details
Main Authors: Ahmad J. Obaidullah, Wael A. Mahdi
Format: Article
Language:English
Published: Nature Portfolio 2024-11-01
Series:Scientific Reports
Subjects:
Drug design
Drug solubility
Gaussian process regression
Hyper-parameter optimization
Fireworks algorithm
Online Access:https://doi.org/10.1038/s41598-024-80952-8
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https://doi.org/10.1038/s41598-024-80952-8

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