Results 121 to 130 of about 25,115,513 (232)

Using R topological indices for QSPR analysis of octanes

Main Group Metal Chemistry
Mathematical chemistry is the study of a chemical substance’s molecular structure as a graph and the use of computational methods and graph theory to mathematical problems. One important tool in this field that gives a network structure a numerical value
Denizler İsmail Hakkı, Çiftçi İdris
doaj   +1 more source

Predicting zeta potential of liposomes from their structure: A nano-QSPR model for DOPE, DC-Chol, DOTAP, and EPC formulations

Computational and Structural Biotechnology Journal
Liposomes, nanoscale spherical structures composed of amphiphilic lipids, hold great promise for various pharmaceutical applications, especially as nanocarriers in targeted drug delivery, due to their biocompatibility, biodegradability, and low ...
Kamila Jarzynska, Agnieszka Gajewicz-Skretna, Krzesimir Ciura, Tomasz Puzyn   +3 more
doaj   +1 more source

QSPR/QSAR study of antiviral drugs modeled as multigraphs by using TI’s and MLR method to treat COVID-19 disease

Scientific Reports
The ongoing COVID-19 pandemic continues to pose significant challenges worldwide, despite widespread vaccination. Researchers are actively exploring antiviral treatments to assess their efficacy against emerging virus variants. The aim of the study is to
Ugasini Preetha P, M. Suresh, Fikadu Tesgera Tolasa, Ebenezer Bonyah   +3 more
doaj   +1 more source

Erratum to "Degree-based topological indices on anticancer drugs with QSPR analysis" [Heliyon 6 (6) (June 2020) e04235]. [PDF]

Heliyon, 2020
Shanmukha MC, Basavarajappa NS, Shilpa KC, Usha A.   +3 more
europepmc   +1 more source

Probing Substrate/Catalyst Effects Using QSPR Analysis on Friedel-Crafts Acylation Reactions over Hierarchical BEA Zeolites. [PDF]

Molecules, 2020
Elvas-Leitão R, Martins F, Borbinha L, Marranita C, Martins A, Nunes N.   +5 more
europepmc   +1 more source

Novel Roman domination-based graph energies for QSPR analysis of neuroprotective herbal compounds in Alzheimer's disease treatment. [PDF]

Front Chem
Salini Jancy Rani A, Balamurugan BJ.
europepmc   +1 more source

QSPR analysis of anticancer drugs using the Euler-Sombor index and theoretical insights on its minimum value for unicyclic graphs. [PDF]

Sci Rep
Shetty S, Rakshith BR, Udupa NVS.
europepmc   +1 more source

On machine learning based QSPR analysis of amphetamine derivatives using regression models. [PDF]

Sci Rep
Hanif MF, Hashem AF, Hussain M, Fiidow OA.   +3 more
europepmc   +1 more source

Efficient algorithm on exponential Wiener index and QSPR analysis of alkanes and benzenoid hydrocarbons. [PDF]

Sci Rep
Punitha S, Kannan K, Menaga A.
europepmc   +1 more source

Biological communication via molecular surfaces [PDF]

, 2006
Byler, K., Clark, Tim, De Groot, M.
core   +1 more source