Results 11 to 20 of about 22,128,804 (198)

QSPR Analysis of Certain Degree Based Topological Indices [PDF]

Journal of Statistics Applications & Probability, 2017
In QSAR/QSPR study, topological indices are utilized to guess the bioactivity of chemical compounds. In this paper, we study the QSPR analysis of ten degree-based topological indices. Our study reveals some important results which help us to characterize
Sunilkumar Hosamani, Deepa Perigidad, Shruti Jamagoud, Yallavva Maled, Sharada Gavade   +4 more
openaire   +2 more sources

Eccentric indices based QSPR evaluation of drugs for schizophrenia treatment

Heliyon
Schizophrenia 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, Sarfraz Ahmad, Zahid Raza   +2 more
doaj   +2 more sources

QSPR modeling of physicochemical properties of SSRI and SNRI antidepressants using advanced molecular graph descriptors [PDF]

Scientific Reports
The Quantitative Structure–Property Relationship (QSPR) modeling is a successful computational technique that is capable of predicting physicochemical properties on the basis of the molecular structure. Twenty-five commonly used antidepressant drugs were
Aqsa Kabeer, Zeeshan Saleem Mufti, Abdulrahman A. Almehizia, Ahmad A. Assiri, Gamachu Adugna Ganati   +4 more
doaj   +2 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 Saleh
openaire   +2 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, Saif MJ, Idrees N, Kanwal S, Parveen S, Saeed F.   +5 more
europepmc   +4 more sources

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

QSPR analysis of amino acids for the family of Gourava indices. [PDF]

PLoS One
Amino acids are chemical molecules that act as the building blocks of proteins and perform critical functions in biological processes. Their two main functional groups, an amino group (-NH2) and a carboxyl group (-COOH) as well as a changeable side chain (R group) that controls the unique characteristics of each amino acid are what define them. Because
Sarwar K, Kanwal S, Razzaque A.
europepmc   +4 more sources

GTI-space : the space of generalized topological indices [PDF]

, 2008
A new extension of the generalized topological indices (GTI) approach is carried out torepresent 'simple' and 'composite' topological indices (TIs) in an unified way.
Matamala, A.R., Matamala, Adelio R., Estrada, Ernesto, Ramon y Cajal program Spain (Funder), , Ramon y Cajal program Spain (Funder), Estrada, E.   +5 more
core   +4 more sources

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 ...
Romanovskaya, Irina, Kuz’min, Victor, Oseychuk, Olga, Muratov, Eugeniy, Artemenko, Anatoliy, Andronati, Sergei   +5 more
openaire   +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