Results 111 to 120 of about 11,635 (258)
High Voltage, Volume 11, Issue 3, Page 751-760, June 2026.ABSTRACT With the increasing voltage of ester oil‐filled transformers and their application in offshore wind power, developing high‐performance, fire‐resistant esters is crucial for enhancing transformer safety. Flash point, a key indicator of fire‐resistant performance for esters, is directly related to the molecular structures.
Jingwen Zhang +4 more
wiley +1 more source
MULTIVARIATE LINEAR QSPR/QSAR MODELS: RIGOROUS EVALUATION OF VARIABLE SELECTION FOR PLS
Computational and Structural Biotechnology Journal, 2013 Basic chemometric methods for making empirical regression models for QSPR/QSAR are briefly described from a user's point of view. Emphasis is given to PLS regression, simple variable selection and a careful and cautious evaluation of the performance of ...
Kurt Varmuza +2 more
doaj +3 more sources
, 2020 The quantitative structure–property relationship (QSPR) models of the inhibition efficiency of seventeen α-amino acids for copper in acidic medium to their calculated reactivity indicators were developed. DFT calculations and Monte Carlo simulations were
B. Ibrahimi +6 more
semanticscholar +1 more source
QSPR Modeling using Catalan Solvent and Solute Parameters [PDF]
, 2020 A área de correlação quantitativa entre estrutura e propriedade (QSPR) pode beneficiar-se de descritores moleculares que representam interações intermoleculares.
Taravat Ghafourian +3 more
core
Predicting binding affinities of diverse pharmaceutical chemicals to human serum plasma proteins using QSPR modelling approaches [PDF]
, 2016 The prediction of the plasma protein binding (PPB) affinity of chemicals is of paramount significance in the drug development process. In this study, ensemble machine learning-based QSPR models have been established for a four-category classification and
K. P. Singh (1403023) +2 more
core +1 more source
A Comparative Study of QSPR Generalized Activity Coefficient Model Parameters for Vapor–Liquid Equilibrium Mixtures [PDF]
, 2016 Generalized activity coefficient models are often essential for predicting the extent of liquid nonideality in a mixture in the absence of experimental data.
Brian J. Neely (1411312) +3 more
core +1 more source
Combining QSPR modeling and the VIKOR method to rank opioid analgesic drugs via topological indices
Results in ChemistryOpioid analgesic drugs are widely used in modern medicine for pain management, anesthesia, and palliative care, making the study of their physicochemical properties essential for drug design and optimization.
Geethu Kuriachan, Parthiban A.
doaj +1 more source
Brazilian Journal of Pharmaceutical Sciences, 2010 Drugs acting on the central nervous system (CNS) have to cross the blood-brain barrier (BBB) in order to perform their pharmacological actions. Passive BBB diffusion can be partially expressed by the blood/brain partition coefficient (logBB).
Matheus Malta de Sá +2 more
doaj +1 more source
QSPR modeling for enthalpies of formation of organometallic compounds by means of SMILES-based optimal descriptors [PDF]
, 2020 Organometallic compounds are an important class of chemicals, because many of them have vital biochemical features. There are studies on the quantitative structure-property/activity relationships (QSPR/QSAR) for organic substances [1-5], but only a few ...
A P Toropova, A A Toropov, E Benfenati
core
Développement et comparaison d’approches QSPR-inverse [PDF]
, 2021 The use of Quantitative Structure-Property Relationships (QSPR) has become frequent to quickly predict molecules’ properties. Also, new chemical structures can be designed nowadays by virtual generation.
Gantzer, Philippe
core