Prediction of pKa values for neutral and basic drugs based on hybrid artificial intelligence methods
M Li, H Zhang, B Chen, Y Wu, L Guan - Scientific reports, 2018 - nature.com
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 …
paper, an improved particle swarm optimization (PSO) algorithm was proposed based on …
A novel hybrid machine learning model for predicting rate constants of the reactions between alkane and CH3 radical
J Yu, D Shan, H Song, M Yang - Fuel, 2022 - Elsevier
The rate constants of H-abstraction reactions of alkanes by free radicals are crucial for
optimizing combustion reaction network, improving combustion efficiency and designing …
optimizing combustion reaction network, improving combustion efficiency and designing …
Chi-MIC-share: A new feature selection algorithm for quantitative structure–activity relationship models
Quantitative structure–activity relationship models are used in toxicology to predict the
effects of organic compounds on aquatic organisms. Common filter feature selection …
effects of organic compounds on aquatic organisms. Common filter feature selection …
Correlation Study for The Determination of pKa of A Number of Schiff Bases Derived from N-Formyl Pyridine using Quantum Mechanical Methods
RTG Al-Abady, F Altaie, E Al-Hyali - Egyptian Journal of Chemistry, 2021 - journals.ekb.eg
Statistical analysis employing multiparametric regression analysis was used to correlate the
pKa values of 16 substituted Schiff bases (imines) derived from heterogeneous carbonyl …
pKa values of 16 substituted Schiff bases (imines) derived from heterogeneous carbonyl …