Drug screening based on molecular fingerprint similarity
Luo Hong
Chongqing University of Posts and Telecommunications
DOI: https://doi.org/10.59429/esta.v13i1.13397
Keywords: molecular fingerprint; drug screening; similarity
Abstract
The structural characterization integrity of molecular fingerprints directly impacts the efficiency and accuracy of drug molecule screening. Single molecular fingerprints suffer from limitations such as incomplete structural representation and insufficient generalization capabilities. To address this challenge, this study employs three complementary molecular fingerprints (MACCS, PubChem, Pharmacophore ErG) to construct a multidimensional molecular characterization system. Molecular similarity is calculated to screen the top 5 candidate molecules by similarity ranking. Subsequently, the screened candidate molecules undergo molecular docking validation with the 4mbs receptor to assess binding affinity and drug-like potential. Experimental results demonstrate that the five selected candidate molecules exhibit high binding affinity and excellent docking scores with the 4mbs receptor, while maintaining good consistency with the query molecules in both chemical structure and molecular fingerprint similarity. This study indicates that the proposed method effectively overcomes the limitations of single fingerprint approaches, significantly enhancing the accuracy and robustness of drug molecule screening. This methodology provides efficient and reliable technical support for candidate molecule selection in the drug discovery process.
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