TY - GEN
T1 - Preparation of ATS drugs 3D molecular structure for 3D moment invariants-based molecular descriptors
AU - Pratama, Satrya Fajri
AU - Muda, Azah Kamilah
AU - Choo, Yun Huoy
AU - Abraham, Ajith
N1 - Publisher Copyright:
© Springer International Publishing AG, part of Springer Nature 2018.
PY - 2018
Y1 - 2018
N2 - 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.
AB - 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.
KW - ATS drugs
KW - Dataset preparation
KW - Drugs identification and analysis
KW - Molecular structure representation
KW - Preprocessing
UR - http://www.scopus.com/inward/record.url?scp=85044482025&partnerID=8YFLogxK
U2 - 10.1007/978-3-319-76351-4_26
DO - 10.1007/978-3-319-76351-4_26
M3 - Conference contribution
AN - SCOPUS:85044482025
SN - 9783319763507
T3 - Advances in Intelligent Systems and Computing
SP - 252
EP - 261
BT - Hybrid Intelligent Systems - 17th International Conference on Hybrid Intelligent Systems, HIS 2017
A2 - Abraham, Ajith
A2 - Gandhi, Niketa
A2 - Muhuri, Pranab Kr.
A2 - Muda, Azah Kamilah
PB - Springer Nature Link
T2 - 17th International Conference on Hybrid Intelligent Systems, HIS 2017
Y2 - 14 December 2017 through 16 December 2017
ER -