Results 21 to 30 of about 25,271,406 (229)

Artificial Neural Network and Support Vector Regression Applied in Quantitative Structure-property Relationship Modelling of Solubility of Solid Solutes in Supercritical CO2 [PDF]

Kemija u Industriji, 2020
In this study, the solubility of 145 solid solutes in supercritical CO2 (scCO2) was correlated using computational intelligence techniques based on Quantitative Structure-Property Relationship (QSPR) models.
Mohammed Moussaoui, Maamar Laidi, Salah Hanini, Mohamed Hentabli   +3 more
doaj   +1 more source

Lower bounds for the Zagreb indices of trees with given total domination number and its applications in QSPR studies of alkanes [PDF]

Scientific Reports
Understanding the relationship between molecular structure and physicochemical properties is a central problem in mathematical chemistry and molecular informatics.
Merin Manuel, A. Parthiban
doaj   +2 more sources

QSPR Analysis of Polycyclic Aromatic Hydrocarbons

Journal of Mines, Metals and Fuels, 2022
Topological indices serve as a crucial component in chemical graph theory linked with some molecular structure. The First and Second Zagreb Indices are one among the earliest and extensively explored molecular descriptors. The study on equitable zagreb indices have been initiated earlier by Akram Alqesmah, Anwar Alwardi and R.
Ishita Sarkar, N. Manjunath, K. Ramesha
openaire   +1 more source

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, Kalyanshetti, Manjula, Hosamani, Sunilkumar M.   +2 more
openaire   +1 more source

QSPR Analysis of Peroxidase Substrates Reactivity [PDF]

Chemistry & Chemical Technology, 2009
Quantitative structure-property relationship (QSPR) analysis of phenol derivatives reactivity in the horseradish peroxidase catalyzed oxidative reactions was carried out. The statistic models, which describe the substituted phenols reactivity (Кm-1, Vmax) quite adequately, were obtained by multiple linear regression and partial least squares (PLS ...
Irina Romanovskaya, Victor Kuz’min, Olga Oseychuk, Eugeniy Muratov, Anatoliy Artemenko, Sergei Andronati   +5 more
openaire   +1 more source

Prediction of CO2 solubility in deep eutectic solvents using random forest model based on COSMO-RS-derived descriptors

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, Zhen Song, Lifang Chen, Tao Xu, Liyuan Deng, Zhiwen Qi   +5 more
doaj   +1 more source

Quoted spreads and trade imbalance dynamics in the European treasury bond market [PDF]

, 2010
Using high-frequency transaction data for the three largest European markets (France, Germany and Italy), this paper documents the existence of an asymmetric relationship between market liquidity and trading imbalances: when quoted spreads rise (fall ...
Caporale, GM, Girardi, A, Paesani, P
core   +3 more sources

Partial Least Square and Hierarchical Clustering in ADMET Modeling: Prediction of Blood – Brain Barrier Permeation of α-Adrenergic and Imidazoline Receptor Ligands

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, Slavica Filipic, Adam Smoliński, Roman Kaliszan, Danica Agbaba   +4 more
doaj   +1 more source

QSAR study for carcinogenicity in a large set of organic compounds [PDF]

, 2012
In our continuing efforts to find out acceptable Absorption, Distribution, Metabolization, Elimination and Toxicity (ADMET) properties of organic compounds, we establish linear QSAR models for the carcinogenic potential prediction of 1464 compounds taken
Castro, Eduardo Alberto, Comelli, Nieves Carolina, Duchowicz, Pablo Román, Ortiz, Erlinda del Valle   +3 more
core   +2 more sources

Model fitting for small skin permeability data sets: hyperparameter optimisation in Gaussian Process Regression [PDF]

, 2018
This is the pre-peer reviewed version of the following article: Parivash Ashrafi, Yi Sun, Neil Davey, Roderick G. Adams, Simon C. Wilkinson, and Gary Patrick Moss, ‘Model fitting for small skin permeability data sets: hyperparameter optimisation in ...
Adams, Roderick, Ashrafi, Parivash, Davey, Neil, Moss, Gary Patrick, Sun, Yi, Wilkinson, Simon C   +5 more
core   +3 more sources