AIMC Topic: Solubility

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Accurate predictions of aqueous solubility of drug molecules via the multilevel graph convolutional network (MGCN) and SchNet architectures.

Physical chemistry chemical physics : PCCP Oct 16, 2020
Deep learning based methods have been widely applied to predict various kinds of molecular properties in the pharmaceutical industry with increasingly more success. In this study, we propose two novel models for aqueous solubility predictions, based ...
Deep Learning Solubility Water Datasets as Topic Pharmaceutical Preparations Databases, Chemical
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Optimizing Pharmacokinetic Property Prediction Based on Integrated Datasets and a Deep Learning Approach.

Journal of chemical information and modeling Sep 1, 2020
Oral bioavailability (OBA)-related pharmacokinetic properties, such as aqueous solubility, lipophilicity, and intestinal membrane permeability, play a significant role in drug discovery. However, their measurement is usually costly and time-consuming...
Solubility Biological Availability Deep Learning Caco-2 Cells Humans Algorithms
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Machine Estimation of Drug Melting Properties and Influence on Solubility Prediction.

Molecular pharmaceutics Jun 19, 2020
There has been much recent interest in machine learning (ML) and molecular quantitative structure property relationships (QSPR). The present research evaluated modern ML-based methods implemented in commercial software (COSMOquick and Molecular Model...
Machine Learning Computer Simulation Water Models, Molecular Software Algorithms Quantitative Structure-Activity Relationship Transition Temperature Thermodynamics Solubility Calorimetry, Differential Scanning Freezing Models, Chemical Pharmaceutical Preparations
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Data-Driven Modeling of the Bicalutamide Dissolution from Powder Systems.

AAPS PharmSciTech Mar 31, 2020
Low solubility of active pharmaceutical compounds (APIs) remains an important challenge in dosage form development process. In the manuscript, empirical models were developed and analyzed in order to predict dissolution of bicalutamide (BCL) from sol...
Anilides Tosyl Compounds Technology, Pharmaceutical Nitriles Artificial Intelligence Solubility Powders Machine Learning
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Machine learning as a tool to design glasses with controlled dissolution for healthcare applications.

Acta biomaterialia Feb 28, 2020
The advancement of glass science has played a pivotal role in enhancing the quality and length of human life. However, with an ever-increasing demand for glasses in a variety of healthcare applications - especially with controlled degradation rates -...
Eyeglasses Oxides Equipment Design Biocompatible Materials Supervised Machine Learning Solubility Glass
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Analysis of phthalate plasticizer migration from PVDC packaging materials to food simulants using molecular dynamics simulations and artificial neural network.

Food chemistry Feb 22, 2020
Based on the experimental data of gas chromatography-mass spectrometry, an improved artificial neural network was first established to predict the migration of 2-ethylhexyl phthalate (DEHP) plasticizer from poly(vinylidene chloride) (PVDC) into food ...
Neural Networks, Computer Solubility Plasticizers Food Contamination Diethylhexyl Phthalate Polyvinyl Chloride Temperature Food Packaging Molecular Dynamics Simulation Gas Chromatography-Mass Spectrometry
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Boosting Tree-Assisted Multitask Deep Learning for Small Scientific Datasets.

Journal of chemical information and modeling Feb 3, 2020
Machine learning approaches have had tremendous success in various disciplines. However, such success highly depends on the size and quality of datasets. Scientific datasets are often small and difficult to collect. Currently, improving machine learn...
Machine Learning Deep Learning Solubility Computational Biology
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A deep learning approach for the blind logP prediction in SAMPL6 challenge.

Journal of computer-aided molecular design Jan 30, 2020
Water octanol partition coefficient serves as a measure for the lipophilicity of a molecule and is important in the field of drug discovery. A novel method for computational prediction of logarithm of partition coefficient (logP) has been developed u...
Solubility Thermodynamics Octanols Molecular Structure Models, Chemical Drug Discovery Deep Learning Machine Learning Water
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Pushing the Boundaries of Molecular Representation for Drug Discovery with the Graph Attention Mechanism.

Journal of medicinal chemistry Aug 27, 2019
Hunting for chemicals with favorable pharmacological, toxicological, and pharmacokinetic properties remains a formidable challenge for drug discovery. Deep learning provides us with powerful tools to build predictive models that are appropriate for t...
Solubility Drug Discovery Datasets as Topic Deep Learning Proof of Concept Study Organic Chemicals Databases, Chemical Models, Molecular
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Preparation of albendazole-loaded liposomes by supercritical carbon dioxide processing.

Artificial cells, nanomedicine, and biotechnology Jan 28, 2019
Supercritical fluid (SCF) technology offers a potential green alternative to organic solvent-based methods for drug formulation. Albendazole (ABZ) has promising anticancer activity when formulated to increase its cellular uptake. Herein, a static vol...
Calorimetry, Differential Scanning Liposomes Carbon Dioxide Chemistry, Pharmaceutical Microscopy, Electron, Scanning Albendazole Solubility
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