Introduction: Molecular topology (MT) has emerged in recent years as a powerful approach
for the in silico generation of new drugs. In the last decade, its application has become more …

Hydrated electrons (e aq−) exhibit rapid degradation of diverse persistent organic
contaminants (OCs) and hold great promise as a formidable reducing agent in water …

The immune system helps to halt the infections caused by pathogenic microbial and
parasitic agents. The ChEMBL database lists very large datasets of cytotoxicity of organic …

The study of quantitative structure-property relationships (QSPR) is important to study
complex networks of chemical reactions in drug synthesis or metabolism or drug-target …

Machine Learning (ML) models are very useful to predict physicochemical properties of
small organic molecules, proteins, proteomes, and complex systems. These methods may …

Complex systems and networks appear in almost all areas of reality. We find then from
proteins residue networks to Protein Interaction Networks (PINs). Chemical reactions form …

We can combine experimental techniques like Flow Cytometry Analysis (FCA) with
Chemoinformatics methods to predict the complex networks of interactions between organic …

We can use Artificial Neural Networks (ANNs) and graph Topological Indices (TIs) to seek
structure-property relationship. Balabans' J index is one of the classic TIs for chemo …

Wiener and Randić indices have long been studied in chemical graph theory as connection
strength measures of graphs. Later, these indices were used in different fields such as …