Results 31 to 40 of about 25,271,406 (229)

Degree-Based Molecular Descriptors and QSPR Analysis of Breast Cancer Drugs

Journal of Mathematics, 2022
The disease that involves abnormal cell growth and spreads through the surrounding tissues damaging other parts of the body is cancer. Breast cancer is the most common one out of many types.
M. C. Shanmukha, A. Usha, B. M. Praveen, Abalo Douhadji   +3 more
doaj   +1 more source

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.
A.R Matamala, A.R Matamala, A.T Balaban, Adelio R. Matamala, B Zhou, D. Plavšić, D.J Klein, D.J Klein, D.J Klein, E Estrada, E Estrada, E. Estrada, E. Estrada, E. Estrada, E. Estrada, E. Estrada, Ernesto Estrada, G.G Cash, H Wiener, H.P Schultz, H.P Schultz, I Gutman, I Gutman, I Gutman, I Gutman, J. Gálvez, J. Gálvez, J.R Votano, M. Randić, M. Randić, O Ivanciuc, R Todeschini, R.F Brown, W.R. Müller, Z. Mihalić   +34 more
core   +1 more source

Ozonation of trace organic compounds in different municipal and industrial wastewaters : kinetic-based prediction of removal efficiency and ozone dose requirements [PDF]

, 2020
For the wide application of ozonation in (industrial and municipal) wastewater treatment, prediction of trace organic compounds (TrOCs) removal and evaluation of energy requirements are essential for its design and operation.
Demeestere, Kristof, Guo, Yaping, Ji, Zengwen, Liu, Ze, Shao, Chenjia, Van Hulle, Stijn, Wang, Qiaoling, Wang, Shijie, Yang, Yongyuan   +8 more
core   +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

Gas phase carbon acidity and correlations with aqueous pK~a~ values: A comparison of B3LYP/6-311++G(d,p), Gaussian-4 (G4), and experimental approaches [PDF]

, 2010
Gas phase standard state (298.15 K, 1 atm) calculations were conducted at the B3LYP/6-311++G(d,p) density functional and the Gaussian-4 (G4) composite method levels of theory to estimate the acidity of various carbon acids.
Kaya Forest, Sierra Rayne
core   +2 more sources

Computer Aided Aroma Design. I. Molecular knowledge framework [PDF]

, 2008
Computer Aided Aroma Design (CAAD) is likely to become a hot issue as the REACH EC document targets many aroma compounds to require substitution. The two crucial steps in CAMD are the generation of candidate molecules and the estimation of properties ...
Floquet, Pascal, Gerbaud, Vincent, Joulia, Xavier, Korichi, Mourad, Meniai, A.-Hassan, Nacef, Salif   +5 more
core   +3 more sources

A study on anti-malaria drugs using degree-based topological indices through QSPR analysis.

Mathematical biosciences and engineering : MBE, 2023
The use of topological descriptors is the key method, regardless of great advances taking place in the field of drug design. Descriptors portray the chemical characteristic of a molecule in numerical form, that is used for QSAR/QSPR models. The numerical
Xiujun Zhang, H. Reddy, A. Usha, M. Shanmukha, M. Farahani, M. Alaeiyan   +5 more
semanticscholar   +1 more source

QUANTITATIVE RELATIONSHIPS BETWEEN MOLECULAR STRUCTURE AND MELTING POINT OF SEVERAL ORGANIC COMPOUNDS

Indonesian Journal of Chemistry, 2010
Quantitative  Structure - Property  Relationships (QSPR) analysis of the Melting Point (m.p) of 349 organic compounds using molecular descriptors based on linear regression have been done. The experiment m.p.
Iqmal Tahir, Karna Wijaya, M Utoro Yahya, Muzakky Yapin   +3 more
doaj   +1 more source

Connectivity indices and QSPR analysis of benzenoid hydrocarbons

Open Journal of Discrete Applied Mathematics, 2023
In mathematical chemistry, a large number of topological indices are used to predict the physicochemical properties of compounds, especially in the study of quantitative structure-proerty relationship (QSPR). However, many topological indices have almost the same predictive ability.
openaire   +1 more source

Combining QSPR modeling and the VIKOR method to rank opioid analgesic drugs via topological indices

Results in Chemistry
Opioid 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