BioPPSy: An Open-Source Platform for QSAR/QSPR Analysis. [PDF]
PLoS ONE, 2016 The reliability of quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) models is often difficult to assess due to the problems of accessing the tools and data used to build the models.
Marta Enciso +3 more
doaj +5 more sources
Eccentric indices based QSPR evaluation of drugs for schizophrenia treatment
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
Molecular Determinants of Per- and Polyfluoroalkyl Substances Binding to Estrogen Receptors [PDF]
ToxicsPer- and polyfluoroalkyl substances (PFAS) are environmentally persistent organofluorines linked to cancer, organ dysfunction, and other health problems.
Sahith Mada +6 more
doaj +2 more sources
Degree-Based Topological Indices and QSPR Analysis of Antituberculosis Drugs
Journal of Chemistry, 2022 A topological index of graph G is a numerical quantity which describes its topology. If it is applied to molecular structure of a chemical compounds, then it reflects the theoretical properties of the chemical compounds.
Mr. Adnan +3 more
doaj +2 more sources
Computation of domination degree-based topological indices using python and QSPR analysis of physicochemical and ADMET properties for heart disease drugs. [PDF]
Front ChemKuriachan G, Parthiban A.
europepmc +3 more sources
On quantitative structure-property relationship (QSPR) analysis of physicochemical properties and anti-hepatitis prescription drugs using a linear regression model. [PDF]
HeliyonMahboob A +4 more
europepmc +2 more sources
QSPR analysis of the drugs used to treat major depressive disorder using degree and neighborhood degree based indices [PDF]
Front ChemGodlin J, Radha S.
europepmc +3 more sources
Locating and Multiplicative Locating Indices of Graphs with QSPR Analysis [PDF]
Journal of Mathematics, 2021 In this paper, by introducing a new version of locating indices called multiplicative locating indices, we compute exact values of these indices on well-known families of graphs and graphs obtained by some operations. Also, we determine the importance of locating and multiplicative locating indices of hexane and its isomers.
Suha Wazzan, Anwar Alwardi
openalex +3 more sources
QSPR ANALYSIS OF CERTAIN ANTI-HIV DRUGS
South East Asian J. of Mathematics and Mathematical Sciences, 2022 A broad spectrum of advanced medications appears yearly following the accelerated evolution of the chemical and pharmaceutical industry. In this paper, various degree-based and neighborhood degree sum-based topological indices of some anti-HIV drugs are explored applying the M-polynomial and NM-polynomial formulations.
Ishita Sarkar, Manjunath C Nanjappa
openalex +4 more sources
QSPR Analysis of Drugs for Treatment of Schizophrenia Using Topological Indices. [PDF]
ACS Omega, 2023 Schizophrenia is a chronic psychotic disorder characterized primarily by cognitive deficits. Drugs and therapies are helpful in managing the symptoms, mostly with long-term compliance. There is a pressing need to design more efficient drugs with fewer adverse effects.
Zhang X +5 more
europepmc +4 more sources