Bennett-Lenane, Harriet published the artcileMachine learning methods for prediction of food effects on bioavailability: A comparison of support vector machines and artificial neural networks, Application In Synthesis of 38260-01-4, the publication is European Journal of Pharmaceutical Sciences (2022), 106018, database is CAplus and MEDLINE.
Despite countless advances in recent decades across various in vitro, in vivo and in silico tools, anticipation of whether a drug will show a human food effect (FE) remains challenging. One means to predict potential FE involves probing any dependence between FE and drug properties. Accordingly, this study explored the potential for two machine learning (ML) algorithms to predict likely FE. Using a collated database of drugs licensed from 2016-2020, drugs were classified into three groups; pos., neg. or no FE. Greater than 250 drug properties were predicted for each drug which were used to train predictive models using Support Vector Machine (SVM) and Artificial Neural Network (ANN) algorithms. When compared, ANN outperformed SVM for FE classification upon training (82%, 72%) and testing (72%, 69%). Both models demonstrated higher FE prediction accuracy than the Biopharmaceutics Classification System (BCS) (46%). This exploratory work provided new insights into the connection between FE and drug properties as the Octanol Water Partition Coefficient (S+logP), Number of Hydrogen Bond Donors (HBD), Topol. Polar Surface Area (T_PSA) and Dose (mg) were all significant for prediction. Overall, this study demonstrated the utility of ML to facilitate early anticipation of likely FE in pre-clin. development using four well-known drug properties.
European Journal of Pharmaceutical Sciences published new progress about 38260-01-4. 38260-01-4 belongs to catalysis-chemistry, auxiliary class Chelating Agents, name is N1,N1′-(Ethane-1,2-diyl)bis(ethane-1,2-diamine) dihydrochloride, and the molecular formula is C6H20Cl2N4, Application In Synthesis of 38260-01-4.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia