Atom Space Distance and Computing of Molecular Similarity

Chem. J. Chinese Universities ›› 1999, Vol. 20 ›› Issue (11): 1692.

• Articles • Previous Articles Next Articles

Atom Space Distance and Computing of Molecular Similarity

YANG Jia-An, XU Lu

Changchun Institute of Applied Chemistry, Academia Sinica, Changchun 130022, China

Received:1998-11-18 Online:1999-11-24 Published:1999-11-24

Abstract

Abstract: Amathematical model on computation of molecular similarity was suggested. The algorithmic techniques for measuring the degree of similarity between pairs of three-dimensional chemical molecules was represented by modified interatomic distance matrices. Current work was carried out on Indigo 2 work station with Sybyl software. Four groups of molecules were used to compute the molecules similarity to testing the mathematical model with satisfatory results.

Key words: Modified stereo-distance, Molecular similarity, Leading compounds

CLC Number:

O657

TrendMD:

YANG Jia-An, XU Lu . Atom Space Distance and Computing of Molecular Similarity[J]. Chem. J. Chinese Universities, 1999, 20(11): 1692.

[1]	XIN Meiling, CHU Zhenhua, LI Yu. Molecular Modification of Polychlorinated Biphenyl Dihydroxy Derivatives Through Molecular Docking Associated with CoMSIA/HQSAR Models^† [J]. Chem. J. Chinese Universities, 2018, 39(2): 299.
[2]	TANG Guanghui, ZHANG Ya, ZHANG Yuping, ZHOU Pengpeng, LIN Zhihua, WANG Yuanqiang. Molecular Docking, QSAR and Molecular Dynamics Simulation on Phosphorus Containing Pyrimidines as CDK9 Inhibitors^† [J]. Chem. J. Chinese Universities, 2017, 38(11): 2061.
[3]	ZHOU Yi-Hui, DUAN Hong-Xia, FU Bin, MA Yong-Qiang, DU Feng-Pei, WANG Ming-An, QIN Zhao-Hai. 3D\\|QSAR Study of Rocaglamide Analogues [J]. Chem. J. Chinese Universities, 2011, 32(5): 1088.
[4]	ZHANG Qing-You^1,2, XU Lu²*. Method of Atom-pair Space Distance and Its Application [J]. Chem. J. Chinese Universities, 2008, 29(7): 1438.
[5]	TIAN Ran^1,2, JI Yu-Bin¹, LIU Zhen-Ming², JIN Hong-Wei², ZHANG Liang-Ren², LIN Wen-Han^1,2. QSAR and Binding Mode of a Series of Combretastatin Analogues as Tubulin Inhibitors [J]. Chem. J. Chinese Universities, 2007, 28(11): 2150.
[6]	ZHU Jie, SHENG Chun-Quan, ZHANG Min, SONG Yun-Long, CHEN Jun, YU Jian-Xin, YAO Jian-Zhong, LIAO Zhen-Yuan, ZHANG WAN-Nian. 3D-QSAR Study of a Series of Novel Benzofuran NMT Inhibitors [J]. Chem. J. Chinese Universities, 2006, 27(2): 287.
[7]	HE Yan-Ping, HU Hai-Rong, XU Liao-Sa, MENG Ge, FAN Kan-Nian, CHEN Fen-Er. Structure-activity Relationship Studies on 6-Naphthylmethyl Substituted HEPT Derivatives as Non-nucleoside Reverse Transcriptase Inhibitors Based on Molecular Docking [J]. Chem. J. Chinese Universities, 2005, 26(2): 254.
[8]	ZHANG Qing-You, XU Lu, ZHANG Wen-Jun . Applications of Generalized Torsion Angles in Studies on Quantitative Structure-activity Relationship [J]. Chem. J. Chinese Universities, 2002, 23(6): 1053.
[9]	YANG Jia-An, XU Lu. Code for Chemical Environment and Computation of Molecular Similarity [J]. Chem. J. Chinese Universities, 1997, 18(6): 880.

Atom Space Distance and Computing of Molecular Similarity

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 9

Recommended Articles

Metrics

Comments