Khalid Hamid - Department of Computer Science, Superior University, Lahore, ۵۴۰۰۰, Pakistan
Zaheer Aslam - Department of Software Engineering, Superior University, Lahore, ۵۴۰۰۰, Pakistan
Amir Mohammad Delshadi - Department of Computer & Mathematical Sciences New Mexico Highlands University Las Vegas, USA
Muhammad Ibrar Ibrar - Department of Computer & Mathematical Sciences New Mexico Highlands University Las Vegas, USA
Yasir Mahmood - Department of Computer Science & Software Engineering College of IT, United Arab Emirates University (UAEU) P.O BOX ۱۵۵۵۱, UAE
Muhammad Waseem Iqbal - Department of Software Engineering, Superior University, Lahore, ۵۴۰۰۰, Pakistan

Cheminformatics combines chemistry, computing, and mathematics to research and improve cancer drugs. Cheminformatics deals with graph theory and its tools. A graph invariant is a number that can only be computed via a graph. Atoms are the vertices and bonds are the edges in chemical graph theory's representation of compounds as graphs. Many topological indices have been devised to identify the physical characteristics of chemical substances. In this study, we calculated the melting point, boiling point, stable properties, surface tension, and cohesion of chemical structures of newly prepared anticancer drugs to topological invariants, K-Banhatti Sombor (KBSO) invariants, Dharwad invariants, and second-order anti-harmonic invariants (QCI). The discovery of the complex physical and chemical behavior of these chemical compounds in the human body is supported by computational studies, which are highly valued. In addition, it aids students in comprehending how these chemical structures are put together and enhanced through enhanced chemical and physical capabilities. The results of these derivations are used to model chemical structures and other network structures.

Topological invariants KBSO Maple Network graph Molecular graph Bond strength Anti, cancer