ArticleScientific reports2018
Prediction of pKa Values for Neutral and Basic Drugs based on Hybrid Artificial Intelligence Methods.
Article in Scientific reports, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- Crystal engineering for poorly water-soluble drugs: From design to applications.Acta pharmaceutica Sinica. B · 2026Review
- Development of a pKa predictor (pKaLearn) by leveraging teaching experience to improve machine learning.Communications chemistry · 2026Article
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- Determination of Clomipramine using eco-friendly solid-contact ionophore-doped potentiometric sensor.BMC chemistry · 2023Article
- Potentiometric Determination of Maprotiline Hydrochloride in Pharmaceutical and Biological Matrices Using a Novel Modified Carbon Paste Electrode.Sensors (Basel, Switzerland) · 2022Article
- Artificial Intelligence in Biological Sciences.Life (Basel, Switzerland) · 2022Review
- Atropine-Phosphotungestate Polymeric-Based Metal Oxide Nanoparticles for Potentiometric Detection in Pharmaceutical Dosage Forms.Nanomaterials (Basel, Switzerland) · 2022Article
- Protein pJournal of chemical theory and computation · 2022Article
- Computer Prediction of pACS medicinal chemistry letters · 2021Article
- Pattern-free generation and quantum mechanical scoring of ring-chain tautomers.Journal of computer-aided molecular design · 2021Article
- Understanding Mechanisms of Food Effect and Developing Reliable PBPK Models Using a Middle-out Approach.The AAPS journal · 2021Article
- Prediction Model of Organic Molecular Absorption Energies based on Deep Learning trained by Chaos-enhanced Accelerated Evolutionary algorithm.Scientific reports · 2019Article
- Experiment stands corrected: accurate prediction of the aqueous pChemical science · 2019Article
- Correlation between molecular acidity (pKJournal of molecular modeling · 2019Article
- An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge.Journal of computer-aided molecular design · 2018Article
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Authors and funding
5 authors.
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Abstract
The pKa value of drugs is an important parameter in drug design and pharmacology. In this paper, an improved particle swarm optimization (PSO) algorithm was proposed based on the population entropy diversity. In the improved algorithm, when the population entropy was higher than the set maximum threshold, the convergence strategy was adopted; when the population entropy was lower than the set minimum threshold the divergence strategy was adopted; when the population entropy was between the maximum and minimum threshold, the self-adaptive adjustment strategy was maintained. The improved PSO algorithm was applied in the training of radial basis function artificial neural network (RBF ANN) model and the selection of molecular descriptors. A quantitative structure-activity relationship model based on RBF ANN trained by the improved PSO algorithm was proposed to predict the pKa values of 74 kinds of neutral and basic drugs and then validated by another database containing 20 molecules. The validation results showed that the model had a good prediction performance. The absolute average relative error, root mean square error, and squared correlation coefficient were 0.3105, 0.0411, and 0.9685, respectively. The model can be used as a reference for exploring other quantitative structure-activity relationships.
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