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Preparation of ATS Drugs 3D Molecular Structure for 3D Moment Invariants-Based Molecular Descriptors

  • Satrya Fajri Pratama
  • Azah Kamilah MudaEmail author
  • Yun-Huoy Choo
  • Ajith Abraham
Conference paper
Part of the Advances in Intelligent Systems and Computing book series (AISC, volume 734)

Abstract

The campaign against drug abuse is fought by all countries, most notably on ATS drugs. The technical limitations of the current test kits to detect new brand of ATS drugs present a challenge to law enforcement authorities and forensic laboratories. Meanwhile, new molecular microscopy imaging devices which enabled the characterization of the physical 3D molecular structure have been recently introduced, and it can be used to remedy the limitations of existing drug test kits. Thus, a new type of 3D molecular structure representation, or molecular descriptors, technique should be developed to cater the 3D molecular structure acquired physically using these molecular imaging devices. One of the applications of image processing methods to represent a 3D image is 3D moment invariants. However, since there are currently no repository or database available which provide the drugs imaging results obtained using these molecular imaging devices, this paper proposes to construct the simulated 3D drugs molecular structure to be used by these 3D moment invariants-based molecular descriptors techniques. The drugs molecular structures are obtained from pihkal.info for the ATS drugs, while non-ATS drugs are obtained randomly from ChemSpider database.

Keywords

ATS drugs Drugs identification and analysis Molecular structure representation Dataset preparation Preprocessing 

Notes

Acknowledgement

This work was supported by UTeM Postgraduate Fellowship (Zamalah) Scheme and PJP High Impact Research Grant (S01473-PJP/2016/FTMK/HI3) from Universiti Teknikal Malaysia Melaka (UTeM), Malaysia.

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Copyright information

© Springer International Publishing AG, part of Springer Nature 2018

Authors and Affiliations

  • Satrya Fajri Pratama
    • 1
  • Azah Kamilah Muda
    • 1
    Email author
  • Yun-Huoy Choo
    • 1
  • Ajith Abraham
    • 1
    • 2
  1. 1.Computational Intelligence and Technologies (CIT) Research Group, Center of Advanced Computing and Technologies, Faculty of Information and Communication TechnologyUniversiti Teknikal Malaysia MelakaDurian TunggalMalaysia
  2. 2.Machine Intelligence Research Labs (MIR Labs)Scientific Network for Innovation and Research ExcellenceAuburnUSA

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