Results 21 to 30 of about 22,128,804 (198)
Quantitative Structure-Property Relationships (QSPR) to Predict Surface Tension and Electrical Conductivity of Ionic Liquid Propellants [PDF]
, 2023 Quantitative structure property relationships (QSPR) mine data sets of experimentally measured properties to predict different material properties through mathematical regression and machine learning.
Steven D., Chambreau +4 more
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QSPR Analysis of certain Distance Based Topological Indices [PDF]
Applied Mathematics and Nonlinear Sciences, 2019 Abstract In QSAR/QSPR study, topological indices are utilized to guess the bioactivity of chemical compounds. In this paper, we study the QSPR analysis of selected distance and degree-distance based topological indices. Our study reveals some important results which help us to characterize the useful topological indices based on their
Shirakol, Shailaja +2 more
openaire +1 more source
Green Chemical Engineering, 2021 This work presents the development of molecular-based mathematical model for the prediction of CO2 solubility in deep eutectic solvents (DESs). First, a comprehensive database containing 1011 CO2 solubility data in various DESs at different temperatures ...
Jingwen Wang +5 more
doaj +1 more source
QSPR МОДЕЛИРОВАНИЕ ТЕПЛОЕМКОСТИ АЛЬДЕГИДОВ [PDF]
, 2020 The article explores QSPR models for predicting the heat capacity of chemicals in the aldehyde family. The study of the heat capacity parameter is carried out using the developed models using the following factors: topological indices; structural ...
Osipov, Alexander Leonidovich +2 more
core +1 more source
Journal of Pharmacy & Pharmaceutical Sciences, 2013 PURPOSE. Rate of brain penetration (logPS), brain/plasma equilibration rate (logPS-brain), and extent of blood-brain barrier permeation (logBB) of 29 α-adrenergic and imidazoline-receptors ligands were examined in Quantitative-Structure-Property ...
Katarina Nikolic +4 more
doaj +1 more source
QSPR Models for Predicting Critical Micelle Concentration of Gemini Cationic Surfactants Combining Machine-Learning Methods and Molecular Descriptors [PDF]
, 2020 A data set of 231 diverse gemini cationic surfactants has been developed to correlate the logarithm of critical micelle concentration (cmc) with the molecular structure using a quantitative structure-property relationship (QSPR) methods. The QSPR models
Mudasir, Mudasir +2 more
core +1 more source
Comprehensive Analysis of Applicability Domains of QSPR Models for Chemical Reactions [PDF]
International Journal of Molecular Sciences, 2020 Nowadays, the problem of the model’s applicability domain (AD) definition is an active research topic in chemoinformatics. Although many various AD definitions for the models predicting properties of molecules (Quantitative Structure-Activity/Property Relationship (QSAR/QSPR) models) were described in the literature, no one for chemical reactions ...
Rakhimbekova, Assima +5 more
openaire +4 more sources
QSPR Modeling of Bioconcentration Factors of Nonionic Organic Compounds [PDF]
, 2010 The terms bioaccumulation and bioconcentration refer to the uptake and build-up of chemicals that can occur in living organisms. Experimental measurement of bioconcentration is time-consuming and expensive, and is not feasible for a large number of ...
Padmakar V. Khadikar +5 more
core +1 more source
QSPR AND ARTIFICIAL NEURAL NETWORK PREDICTIONS OF HYPERGOLIC IGNITION DELAYS FOR ENERGETIC IONIC LIQUIDS [PDF]
, 2023 Due to their negligible volatility, energetic ionic liquids are being considered as next generation hypergolic fuels for replacing toxic monomethylhydrazine.
Debasis, Sengupta +3 more
core +1 more source
Degree-Based Molecular Descriptors and QSPR Analysis of Breast Cancer Drugs
Journal of Mathematics, 2022 The disease that involves abnormal cell growth and spreads through the surrounding tissues damaging other parts of the body is cancer. Breast cancer is the most common one out of many types.
M. C. Shanmukha +3 more
doaj +1 more source