A Computational Approach towards Fragment Based Drug Design and Analysis Using G = (V, E) Decomposition
M. Sivasankari, M. Yamuna · International Journal of Analysis and Applications · 2025
Objectives: To develop an efficient algorithm for decomposing arbitrary graphs into circuits and paths, thereby enabling a more comprehensive analysis of molecules for fragment-based drug design. Methods: We have devised Algorithm GD for decomposing any graph into its constituent circuits and paths. A MATLAB implementation of this algorithm was developed to generate the necessary outputs. Algorithm GD was applied to identify nonoverlapping fragments within drug molecules. Results: The MATLAB code’s performance was evaluated in terms of sample outputs and runtime calculations. Algorithm GD was successfully employed to determine the non-overlapping fragments of fungicides. Subsequently, the Wiener Index of these fragments was calculated. Conclusion: A regression equation was established between the graph Wiener Index estimated from non-overlapping fragments and log KOC values. This model can be utilized to predict the log KOC values of fungicides without the need for experimental setups, thereby streamlining the drug discovery process.