Results 11 to 20 of about 11,635 (258)
HeliyonTopological indices are molecular descriptors used in QSPR modelling to predict the physicochemical properties of molecules. Topological indices are used in numerous applications in drug design.
Muhammad Shafii Abubakar +3 more
doaj +2 more sources
QSPR analysis of distance-based structural indices for drug compounds in tuberculosis treatment
HeliyonTuberculosis (TB) is one of the most contagious diseases that has a greater mortality rate than HIV/AIDS and the cases of TB are feared to rise as a repercussion of the COVID-19 pandemic.
Micheal Arockiaraj +6 more
doaj +2 more sources
An Atom Counting QSPR Protocol [PDF]
QSAR & Combinatorial Science, 2008 AbstractA simple descriptor, viz the number of carbon (NC)/non‐hydrogenic (NNH) atoms present in a molecule, is proposed for the development of useful Quantitative Structure–Property–Relationship (QSPR) models. This work is prompted by that of Randic and Basak (J. Chem. Inf. Comput. Sci.
Santanab Giri +5 more
openaire +3 more sources
Modelling Flavour Release through Quantitative Structure Property Relationships (QSPR) [PDF]
CHIMIA, 2001 The use of QSPR to explain the partition behaviour of flavour compounds in different matrices and to predict dynamic flavour release from certain food systems is described.
Andrew J. Taylor, Robert S.T. Linforth
doaj +5 more sources
WHIM-3D-QSPR APPROACH FOR PREDICTING AQUEOUS SOLUBILITY OF CHLORINATED HYDROCARBONS [PDF]
Indonesian Journal of Chemistry, 2010 The weighted holistic invariant molecular-three dimensional-quantitative structure property relationship (WHIM-3D-QSPR) approach has been applied to the study of the aqueous solubility (- log Sw) of chlorinated hydrocarbon compounds (CHC's). The obtained
Oman Zuas
doaj +3 more sources
Eccentric indices based QSPR evaluation of drugs for schizophrenia treatment [PDF]
HeliyonSchizophrenia is a long-term, serious mental health condition that affects how a person thinks, perceives, and behaves. This disorder often results in substantial difficulties in social interactions and work performance.
Muneeba Mansha +2 more
doaj +2 more sources
Graph-Theoretical Approach for Predicting Physicochemical Properties of Stiff-Person Syndrome Drugs. [PDF]
ChemistryOpenGraph‐theoretical descriptors derived from M‐polynomials are integrated with quantitative structure–property relationship modeling and machine learning to uncover structure–property relationships of drugs used in stiff‐person syndrome. Strong correlations between degree‐based topological indices and key physicochemical properties are revealed ...
Ali J, Ali Y, Malik MA, Shang Y.
europepmc +2 more sources
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
core +1 more source
Frontiers in Nutrition, 2022 Due to their antioxidant properties, secondary plant metabolites can scavenge free radicals such as reactive oxygen species and protect foods from oxidation processes.
Melanie Platzer +6 more
semanticscholar +1 more source
How can polydispersity information be integrated in the QSPR modeling of mechanical properties?
Science and Technology of Advanced Materials: Methods, 2022 Polymer informatics is an emerging discipline that has benefited from the strong development that data science has experienced over the last decade. Machine learning methods are useful to infer QSPR (Quantitative Structure-Property Relationships) models ...
F. Cravero +4 more
doaj +1 more source