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

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Hybrid Intelligent Systems (HIS 2017)

Part of the book series: Advances in Intelligent Systems and Computing ((AISC,volume 734))

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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.

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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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Authors and Affiliations

  1. Computational Intelligence and Technologies (CIT) Research Group, Center of Advanced Computing and Technologies, Faculty of Information and Communication Technology, Universiti Teknikal Malaysia Melaka, Hang Tuah Jaya, 76100, Durian Tunggal, Melaka, Malaysia

    Satrya Fajri Pratama, Azah Kamilah Muda, Yun-Huoy Choo & Ajith Abraham

  2. Machine Intelligence Research Labs (MIR Labs), Scientific Network for Innovation and Research Excellence, Auburn, WA, USA

    Ajith Abraham

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  1. Satrya Fajri Pratama
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  2. Azah Kamilah Muda
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  3. Yun-Huoy Choo
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Correspondence to Azah Kamilah Muda .

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Editors and Affiliations

  1. Machine Intelligence Research Labs, Auburn, WA, USA

    Ajith Abraham

  2. Department of Computer Science, South Asian University, Chanakyapuri, Delhi, India

    Pranab Kr. Muhuri

  3. Faculty of Information and Communication Technology, Universiti Teknikal Malaysia Melaka, Durian Tunggal, Melaka, Malaysia

    Azah Kamilah Muda

  4. Machine Intelligence Research Labs, Auburn, WA, USA

    Niketa Gandhi

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Pratama, S.F., Muda, A.K., Choo, YH., Abraham, A. (2018). Preparation of ATS Drugs 3D Molecular Structure for 3D Moment Invariants-Based Molecular Descriptors. In: Abraham, A., Muhuri, P., Muda, A., Gandhi, N. (eds) Hybrid Intelligent Systems. HIS 2017. Advances in Intelligent Systems and Computing, vol 734. Springer, Cham. https://doi.org/10.1007/978-3-319-76351-4_26

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  • DOI: https://doi.org/10.1007/978-3-319-76351-4_26

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