Computation of Polynomial Degree-Based Topological Descriptors of Indu-Bala Product of Two Paths by Ghazanfar Abbas, Muhammad Ibrahim

“…Cheminformatics is entirely a newly coined term that encompasses a field that includes engineering computer sciences along with basic sciences. …”
Get full text

Computer-Aided Classification of New Psychoactive Substances by Alina Bărbulescu, Lucica Barbeș, Cristian-Ştefan Dumitriu

“…Statistical analysis and clustering of the molecules are performed based on their numerical characteristics extracted using Cheminformatics methods. Their similarities/dissimilarities are emphasized using the dendrograms and heat map. …”
Get full text

Connection-Based Multiplicative Zagreb Indices of Dendrimer Nanostars by Aqsa Sattar, Muhammad Javaid, Ebenezer Bonyah

“…The field of graph theory is broadly growing and playing a remarkable role in cheminformatics, mainly in chemistry and mathematics in developing different chemical structures and their physicochemical properties. …”
Get full text

Multiplicative Topological Properties on Degree Based for Fourth Type of Hex-Derived Networks by Haidar Ali, Ghulam Dustigeer, Yong-Min Li, Muhammad Kashif Shafiq, Parvez Ali

“…Topology of graph has been expressed by numerical quantity which is known as topological index. Cheminformatics is a product field that combines chemistry, mathematics, and computer science. …”
Get full text

Topological Indices of Pent-Heptagonal Nanosheets via M-Polynomials by Hafiza Bushra Mumtaz, Muhammad Javaid, Hafiz Muhammad Awais, Ebenezer Bonyah

“…The combination of mathematical sciences, physical chemistry, and information sciences leads to a modern field known as cheminformatics. It shows a mathematical relationship between a property and structural attributes of different types of chemicals called quantitative-structures’ activity and qualitative-structures’ property relationships that are utilized to forecast the chemical sciences and biological properties, in the field of engineering and technology. …”
Get full text

Connection Number- Based Topological Indices of Cartesian Product of Graphs by Aiman Arshad, Aqsa Sattar, Muhammad Javaid, Mamo Abebe Ashebo

“…The area of graph theory (GT) is rapidly expanding and playing a significant role in cheminformatics, mostly in mathematics and chemistry to develop different physicochemical, chemical structure, and their properties. …”
Get full text

Plants and fungi metabolites as novel autophagy inducers and senescence inhibitors by Rivka Ofir

“…New AI/SI can be identified using various approaches like hypothesis-driven approach for screening receptor agonists using an in-silico library of thousands of natural compounds; cheminformatics studies of phytochemicals using docking and molecular dynamics simulation, structure similarities/mimicry in vitro, “blind” high throughput screening (HTS) of libraries of natural metabolites against relevant models, and more. …”
Get full text

A CDFT-Based Computational Peptidology (CDFT-CP) Study of the Chemical Reactivity and Bioactivity of the Marine-Derived Alternaramide Cyclopentadepsipeptide by Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik

“…Thus, this work reports the results of a computational study of the chemical reactivity and bioactivity properties of this cyclopentadepsipeptide considering a CDFT-based computational peptidology (CDFT-CP) methodology that results from the combination of the chemical reactivity descriptors that arise from conceptual density functional theory (CDFT) together with some cheminformatics tools that can be used to estimate the associated physicochemical parameters, to improve the process of virtual screening through a similarity search, and to identify the ability of the peptide to behave as a potential useful drug, complemented with an analysis of its bioactivity and pharmacokinetics indices related to the ADMET (absorption, distribution, metabolism, excretion, and toxicity) features. …”
Get full text

Inhibition of the SARS-CoV-2 Main Protease by Isoquercitrin γ-Cyclodextrin Inclusion Complex Formulations: A Biochemical and In Silico Study by Martin Wurtele, Camila Coelho, Gloria Gallo, Claudia Campos, Leon Hardy, Yunierkis Perez Castillo, Masamitsu Moriwaki, Mahendra P. Kapoor, Damião Pergentino de Sousa

Get full text

Structural bioinformatics for rational drug design by Soroush Mozaffari, Agnethe Moen, Che Yee Ng, Gerry A.F. Nicolaes, Kanin Wichapong

“…However, the landscape of drug discovery has been transformed by the recent advancements in bioinformatics and cheminformatics. Key techniques, including structure- and ligand-based virtual screening, molecular dynamics simulations, and artificial intelligence–driven models are allowing researchers to explore vast chemical spaces, investigate molecular interactions, predict binding affinity, and optimize drug candidates with unprecedented accuracy and efficiency. …”
Get full text

High Performance Frequent Subgraph Mining on Transaction Datasets: A Survey and Performance Comparison by Bismita S. Jena, Cynthia Khan, Rajshekhar Sunderraman

“…Large amounts of graph data are produced in many areas, such as Bioinformatics, Cheminformatics, Social Networks, etc. Scalable graph data mining methods are getting increasingly popular and necessary due to increased graph complexities. …”
Get full text

Deciphering the multifaceted mechanism of Shuang Huang Lian in treating upper respiratory tract infections: A metabolomics-based network pharmacology approach by Gang Xu, Akshay Suresh Patil, Ruhan Wei, Dan Liu, Aimin Zhou, Yan Xu

“…We based our analysis on pharmacologically active SHL components we previously identified through untargeted metabolomics profiling. Key cheminformatics and bioinformatics platforms and databases, including ADMETlab, SEA, PASS, Super-Pred, SwissTargetPrediction, PharmMapper, and GeneCards, were used to predict the drug-like properties of active SHL components and identify protein targets shared between the active SHL components and the URTI-related disease genes. …”
Get full text