Results 11 to 20 of about 120,723 (210)
Computer-Aided Discovery of New Solubility-Enhancing Drug Delivery System
Biomolecules, 2020 The poor aqueous solubility of active pharmaceutical ingredients (APIs) places a limit on their therapeutic potential. Cyclodextrins (CDs) have been shown to improve the solubility of APIs, but the magnitude of the improvement depends on the structure of
Mikołaj Mizera +4 more
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Reliable Prediction of Caco-2 Permeability by Supervised Recursive Machine Learning Approaches
Pharmaceutics, 2022 The heterogeneity of the Caco-2 cell line and differences in experimental protocols for permeability assessment using this cell-based method have resulted in the high variability of Caco-2 permeability measurements.
Gabriela Falcón-Cano +2 more
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Journal of Materials Research and Technology, 2022 The relationship between solidification structure and cooling rate is critical for optimizing processing parameters to achieve desired mechanical property of additive manufactured parts.
Hui Xiao +6 more
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The Eccentric-Distance Sum Polynomials of Graphs by Using Graph Products
Mathematics, 2022 The correlations between the physico-chemical properties of a chemical structure and its molecular structure-properties are used in quantitative structure-activity and property relationship studies (QSAR/QSPR) by using graph-theoretical analysis and ...
Alaa Altassan +2 more
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Study of quantitative structure-property relationship for density of ionic liquids based on Monte Carlo optimization [PDF]
MATEC Web of Conferences, 2022 Ionic liquids (ILs) have attracted increasing interests and applications due to its unique physiochemical properties. Density is a vital physical property of ILs.
Jia Xingang +3 more
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BioPPSy: An Open-Source Platform for QSAR/QSPR Analysis. [PDF]
PLoS ONE, 2016 The reliability of quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) models is often difficult to assess due to the problems of accessing the tools and data used to build the models.
Marta Enciso +3 more
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Critical Properties and Acentric Factors of Pure Compounds Modelling Based on QSPR-SVM with Dragonfly Algorithm [PDF]
Kemija u Industriji, 2021 This work aimed to model the critical pressure, temperature, volume properties, and acentric factors of 6700 pure compounds based on five relevant descriptors and two thermodynamic properties.
Mohammed Moussaoui +4 more
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Chemistry Proceedings, 2021 This study describes the development of a quantitative structure–property relationship to predict the retention indices of volatile and semi-volatile compounds identified in Arabica coffee samples from different geographical origins.
Cristian Rojas +4 more
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Trudy Odesskogo Politehničeskogo UniversitetaThis work presents the development and analysis of robust QSPR models for critical properties (pressure PC, temperature TC, and volume VC). The object of this study is a database consisting of 399 different organic compounds.
Єгор Костянтинович Пестерев +5 more
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Enhanced Graph Isomorphism Network for Molecular ADMET Properties Prediction
IEEE Access, 2020 The evaluation of absorption, distribution, metabolism, exclusion, and toxicity (ADMET) properties plays a key role in a variety of domains including industrial chemicals, agrochemicals, cosmetics, environmental science, food chemistry, and particularly ...
Yuzhong Peng +5 more
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