Results 21 to 30 of about 25,115,513 (232)

DFT based structural modeling of chemotherapy drugs via topological indices and curvilinear regression [PDF]

Scientific Reports
The study of thermodynamics and electronic structure of chemotherapy drug is crucial in developing effective cancer treatments. Quantitative Structure-Property Relationship (QSPR) analysis is an essential instrument in creating and enhancing ...
Fatima Saeed, Nazeran Idrees, Muhammad Imran   +2 more
doaj   +2 more sources

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

TOPSIS based multi criteria QSPR modeling of antibiotics using graph theoretic indices [PDF]

Scientific Reports
This paper focuses on the structural features of antibiotic drugs based on topological descriptors defined according to the M-polynomial framework.
Atef F. Hashem, Muhammad Farhan Hanif, Amber Shafiq, Ebraheem Alzahrani   +3 more
doaj   +2 more sources

Predictive power of parametric temperature based topological indices with applications in structure property modeling of anti tuberculosis drugs [PDF]

Scientific Reports
Tuberculosis remains a serious global health issue, with increasing resistance to existing drugs creating an urgent need for new treatment strategies. This study applies cheminformatics and quantitative structure–property relationship (QSPR) modeling to ...
Sakander Hayat, Seham J. F. Alanazi, Melaku Berhe Belay, Shaohui Wang   +3 more
doaj   +2 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 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

Predicting Skin Permeability by means of Computational Approaches : Reliability and Caveats in Pharmaceutical Studies [PDF]

, 2019
© 2019 American Chemical Society.The skin is the main barrier between the internal body environment and the external one. The characteristics of this barrier and its properties are able to modify and affect drug delivery and chemical toxicity parameters.
Almerico, Anna Maria, Hoffman, Ewelina, Hutter, Victoria, Pecoraro, Beatrice, Traynor, Matthew, Tutone, Marco   +5 more
core   +2 more sources