Results 1 to 10 of about 8,218,575 (213)
Royal Society Open Science, 2022 Solubility of gas in polymers is an important physico-chemical property of foam materials and widely used in the preparation and modification of new materials.
Yan Wu +5 more
semanticscholar +3 more sources
Journal of CheminformaticsWater solubility is a relevant physico-chemcial property in environmental chemistry, toxicology, and drug design. Although the water solubility is besides the octanol–water partition coefficient, melting point, and boiling point a property with a large ...
Nadin Ulrich +4 more
semanticscholar +2 more sources
Information-theoretic entropy and topological descriptor analysis of tin oxide (SnO₂) for structural and property prediction [PDF]
Sci RepIn recent years, topological descriptors have emerged as powerful tools for exploring the structural complexity and physico-chemical behavior of molecular networks.
Jiang-Hua Tang +7 more
semanticscholar +2 more sources
Biointerface Research in Applied Chemistry, 2023 Polycyclic aromatic hydrocarbons(PAHs), formed by natural and anthropogenic processes, can be found everywhere in the environment. They are a special class of organic compounds attracted by scientists because of their pollutant power. The physicochemical
K. B. Sudhakara +3 more
semanticscholar +1 more source
A Descriptor Set for Quantitative Structure‐property Relationship Prediction in Biologics
Molecular Informatics, 2022 There has been a remarkable increase in the number of biologics, especially monoclonal antibodies, in the market over the last decade. In addition to attaining the desired binding to their targets, a crucial aspect is the ‘developability’ of these drugs,
Kannan Sankar +7 more
semanticscholar +1 more source
, 2020 This paper presents regression analysis of biodiesel physico-chemical properties as a function of fatty acid composition using an experimental database. The study is done by using 48 edible and non-edible oils-based biodiesel available data.
D. Alviso, G. Artana, Thomas Duriez
semanticscholar +1 more source
Machine Learning in Thermodynamics: Prediction of Activity Coefficients by Matrix Completion. [PDF]
Journal of Physical Chemistry Letters, 2020 Activity coefficients, which are a measure of the non-ideality of liquid mixtures, are a key property in chemical engineering with relevance to modeling chemical and phase equilibria as well as transport processes. Although experimental data on thousands
F. Jirasek +8 more
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Graph Neural Networks for Prediction of Fuel Ignition Quality
Energy & Fuels, 2020 Prediction of combustion-related properties of (oxygenated) hydrocarbons is an important and challenging task for which quantitative structure-property relationship (QSPR) models are frequently employed.
Artur M. Schweidtmann +5 more
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Prediction of chemical biodegradability using computational methods
, 2017 Biodegradability is a key factor to describe the long-time effects of chemicals to be decomposed in the environment. Compared with time-consuming and laborious experimental testing, the use of in silico approaches for assessing chemical biodegradability ...
Zhixiong Zhan +4 more
semanticscholar +1 more source
SuperPred: update on drug classification and target prediction
Nucleic Acids Res., 2014 The SuperPred web server connects chemical similarity of drug-like compounds with molecular targets and the therapeutic approach based on the similar property principle.
Janette Nickel +7 more
semanticscholar +1 more source