Results 91 to 100 of about 7,878 (217)

Identification of a Family of Glycoside Derivatives Biologically Active against Acinetobacter baumannii and Other MDR Bacteria Using a QSPR Model. [PDF]

Pharmaceuticals (Basel), 2023
Palacios-Can FJ, Silva-Sánchez J, León-Rivera I, Tlahuext H, Pastor N, Razo-Hernández RS.   +5 more
europepmc   +1 more source

A practical overview of quantitative structure-activity relationship [PDF]

, 2009
Quantitative structure-activity relationship (QSAR) modeling pertains to the construction of predictive models of biological activities as a function of structural and molecular information of a compound library.
Isarankura-Na-Ayudhya, Chartchalerm, Naenna, Thanakorn, Nantasenamat, Chanin, Prachayasittikul, Virapong   +3 more
core  

Quantitative Modeling (QSPR) of Flavonoids from Croatian Propolis

Periodicum biologorum, 2004
Phenolic acids and flavonoids, with various biological activities, are considered to be main compounds in Croatian propolis - a natural product produced by the honeybee whose composition depends on its geographic origin. Flavonoids are a group of plant phytochemicals that cannot be synthesized by humans.
Jasprica, Ivona, Mornar Turk, Ana, Medić-Šarić, Marica, Smolčić-Bubalo, Asja   +3 more
openaire   +2 more sources

A reliable QSPR model for predicting drug release rate from metal-organic frameworks: a simple and robust drug delivery approach. [PDF]

RSC Adv, 2023
Tayebi L, Rahimi R, Akbarzadeh AR, Maleki A.   +3 more
europepmc   +1 more source

Enhanced Photocatalytic CO₂ Reduction by Novel Designed Porphyrin-Based MOFs: From Accurate QSPR Model to Experimental Exploration. [PDF]

ACS Omega, 2022
Tayebi L, Rahimi R, Akbarzadeh AR.
europepmc   +1 more source

Comparative study of degree, neighborhood and reverse degree based indices for drugs used in lung cancer treatment through QSPR analysis

Scientific Reports
Quantitative structure-property relationship (QSPR) modeling has emerged as a pivotal tool in the field of medicinal chemistry and drug design, offering a predictive framework for understanding the correlation between chemical structure and ...
Micheal Arockiaraj, J. J. Jeni Godlin, S. Radha, Tariq Aziz, Mitub Al-harbi   +4 more
doaj   +1 more source

A QSPR analysis and curvilinear regression models for various degree-based topological indices: Quinolone antibiotics

Heliyon
Topological indices play an essential role in defining a chemical compound numerically and are widely used in QSPR/QSAR analysis. Using this analysis, physicochemical properties of the compounds and the topological indices are studied.
B. Kirana, M.C. Shanmukha, A. Usha
doaj   +1 more source

Development of a new QSPR based tool to predict explosibility properties of chemical substances within the framework of REACH and GHS [PDF]

, 2010
International audienceThe new European régulation of Chemicals named REACH (for "Registration, Evaluation and Authorization of Chemicals") turned out in the practical registration phase in December 2008.
Adamo, Carlo, Fayet, Guillaume, Joubert, Laurent, Rotureau, Patricia   +3 more
core   +1 more source

Exploring the relationships between physiochemical properties of nanoparticles and cell damage to combat cancer growth using simple periodic table-based descriptors

Beilstein Journal of Nanotechnology
A comprehensive knowledge of the physical and chemical properties of nanomaterials (NMs) is necessary to design them effectively for regulated use. Although NMs are utilized in therapeutics, their cytotoxicity has attracted great attention.
Joyita Roy, Kunal Roy
doaj   +1 more source

Exploring Graph Product Operations Through Eccentricity Connectivity Coindex: A Comprehensive QSPR Analysis of Octane Isomers

Journal of Mathematics
In this article, the first eccentricity connectivity coindex is introduced as ECI¯G=∑uv∉EGε2u+ε2v, in which εu denotes the eccentricity of the vertex u in the simple connected graph G.
Suha Wazzan, Gul Ozkan Kizilirmak
doaj   +1 more source