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RSS FeedsMolecules, Vol. 27, Pages 5140: Anti-Cancer Drug Solubility Development within a Green Solvent: Design of Novel and Robust Mathematical Models Based on Artificial Intelligence (Molecules)

 
 

12 august 2022 11:34:10

 
Molecules, Vol. 27, Pages 5140: Anti-Cancer Drug Solubility Development within a Green Solvent: Design of Novel and Robust Mathematical Models Based on Artificial Intelligence (Molecules)
 


Nowadays, supercritical CO2(SC-CO2) is known as a promising alternative for challengeable organic solvents in the pharmaceutical industry. The mathematical prediction and validation of drug solubility through SC-CO2 system using novel artificial intelligence (AI) approach has been considered as an interesting method. This work aims to evaluate the solubility of tamoxifen as a chemotherapeutic drug inside the SC-CO2 via the machine learning (ML) technique. This research employs and boosts three distinct models utilizing Adaboost methods. These models include K-nearest Neighbor (KNN), Theil-Sen Regression (TSR), and Gaussian Process (GPR). Two inputs, pressure and temperature, are considered to analyze the available data. Furthermore, the output is Y, which is solubility. As a result, ADA-KNN, ADA-GPR, and ADA-TSR show an R2 of 0.996, 0.967, 0.883, respectively, based on the analysis results. Additionally, with MAE metric, they had error rates of 1.98 × 10−6, 1.33 × 10−6, and 2.33 × 10−6, respectively. A model called ADA-KNN was selected as the best model and employed to obtain the optimum values, which can be represented as a vector: (X1 = 329, X2 = 318.0, Y = 6.004 × 10−5) according to the mentioned metrics and other visual analysis.


 
62 viewsCategory: Biochemistry, Chemistry, Molecular Biology
 
Molecules, Vol. 27, Pages 5138: Antitumour Effects of Selected Pyridinium Salts on Sensitive Leukaemia HL60 Cells and Their Multidrug Resistant Topoisomerase II-Defective HL60/MX2 Counterparts (Molecules)
Molecules, Vol. 27, Pages 5139: Continuous-Flow Synthesis of Nitro-o-xylenes: Process Optimization, Impurity Study and Extension to Analogues (Molecules)
 
 
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