Results 121 to 130 of about 24,906 (269)

Predicting Graph Categories from Structural Properties [PDF]

, 2018
Complex networks are often categorized according to the underlying phenomena that they represent such as molecular interactions, re-tweets, and brain activity.
Ahmed, Nesreen K, Canning, James P, Ingram, Emma E, Nowak-Wolff, Sammantha, Ortiz, Adriana M, Rossi, Ryan A, Schmitt, Karl R. B., Soundarajan, Sucheta   +7 more
core   +2 more sources

Some Degree‐Based Topological Indices Associated With Line Graphs of Backbone Deoxyribonucleic Acid Networks: A Polynomial Function Approximation

Journal of Mathematics, Volume 2026, Issue 1, 2026.
Topological indices have applications in understanding the structural characteristics of molecular networks, especially in computational chemistry and bioinformatics. In this research, we explore the degree‐based topological indices associated with the line graphs of the backbone deoxyribonucleic acid network, denoted by DNAn, and segmented backbone ...
Mohammad Mazyad Hazzazi, Hafiz Muhammad Bilal, Muhammad Nadeem, Kiran Naz, Arooj Murtaza, Abdu Qaid Alameri, G. Muhiuddin   +6 more
wiley   +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, Volume 2026, Issue 1, 2026.
In this article, the first eccentricity connectivity coindex is introduced as ECI¯G=∑uv∉EGε2u+ε2v, in which ε(u) denotes the eccentricity of the vertex u in the simple connected graph G. Then, the exact expressions are obtained for the first eccentricity connectivity coindex of some graph products.
Suha Wazzan, Gul Ozkan Kizilirmak, Zafar Ullah   +2 more
wiley   +1 more source

Prediction of compound-target interaction using several artificial intelligence algorithms and comparison with a consensus-based strategy

Journal of Cheminformatics
For understanding a chemical compound’s mechanism of action and its side effects, as well as for drug discovery, it is crucial to predict its possible protein targets.
Karina Jimenes-Vargas, Alejandro Pazos, Cristian R. Munteanu, Yunierkis Perez-Castillo, Eduardo Tejera   +4 more
doaj   +1 more source

Deriving general structure–activity/selectivity relationship patterns for different subfamilies of cyclin-dependent kinase inhibitors using machine learning methods

Scientific Reports
Cyclin-dependent kinases (CDKs) play essential roles in regulating the cell cycle and are among the most critical targets for cancer therapy and drug discovery.
Sara Kaveh, Ahmad Mani-Varnosfaderani, Marzieh Sadat Neiband   +2 more
doaj   +1 more source

ChemInformatics Model Explorer (CIME): Exploratory analysis of chemical model explanations [PDF]

, 2021
Christina Humer, Henry Heberle, Floriane Montanari, Thomas Wolf, F. Huber, Ryan Henderson, Julian Heinrich, Marc Streit   +7 more
openalex   +1 more source

Groovy Cheminformatics...

, 2011
<strong> Update </strong> : the fourth edition <i> </i> is out. Some project are never finished.
openaire   +1 more source

Cheminformatics in advancing dengue antiviral research: From conventional molecular modeling (MM) to current artificial intelligence (AI) approaches

European Journal of Medicinal Chemistry Reports
Cheminformatics has rapidly evolved and garnered widespread attention due to its potential to accelerate the process and reduce the cost of drug design and development.
Rinki Prasad Bhagat, Sk Abdul Amin, Lucia Sessa, Simona Concilio, Stefano Piotto, Shovanlal Gayen   +5 more
doaj   +1 more source

Exploring G Protein-Coupled Receptors (GPCRs) Ligand Space via Cheminformatics Approaches: Impact on Rational Drug Design

Frontiers in Pharmacology, 2018
The primary goal of rational drug discovery is the identification of selective ligands which act on single or multiple drug targets to achieve the desired clinical outcome through the exploration of total chemical space.
Shaherin Basith, Minghua Cui, Stephani J. Y. Macalino, Jongmi Park, Nina A. B. Clavio, Soosung Kang, Sun Choi   +6 more
doaj   +1 more source