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Progress in Chemistry 1997, Vol. 9 Issue (04): 405- Previous Articles   Next Articles

• Review •

Genetic Algorithm and Drug Molecular Design

Zhao Shanrong;Jiang Hualiang;Liu Dongxiang;Chen Kaixian   

  1. (Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 200031, China)
  • Received: Revised: Online: Published:
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This review describes genetic algorithm and its application in drug molecular design in recent years. Genetic algorithm is particularly fit for solving combinatorial optimization problems. It has a great potential in conformational searching of flexible molecules, pharm acophore elucidation, protein structure prediction, molecular docking,denovo drug design and combinatorial synthesis.

Key words: genetic algorithm, drug design, molecular design

CLC Number: 

[1 ] Holland J H, Adaptionin Natural Artificial System , University of Michigan Press, Ann Arbor,1975.
[2 ] Goldberg D E, Genetic Algorithmin Search, Optimization,and Machine Learning , Addison-Wesley,San Mateo, 1989.
[3 ] Davis L , Handbook of Genetic Algorithm , Van Nostrand Reinhold, New York, 1991.
[4 ] Forrest S, Science, 1993, 261, 872～ 878.
[5 ] Goldberg D E, Commun. ACM , 1994, 37, 113～ 119.
[6 ] Fogel D B, Evolutionary Computation: Towardsa New Philosophy of Machine Intelligence, IEEE Press, New York, 1995.
[7 ] Willett P, Trends Biotech. , 1995, 13, 516～ 521.
[8 ] 刘勇, 康立山, 陈毓屏, 非数值并行算法: 遗传算法, 科学出版社, 北京, 1995.
[9 ] Judson R S, Jaeger A M , Treasurywala A M et al. , J. Comput. Chem. , 1993, 14, 1407～ 1414.
[10 ] Blommers M J J , Lucasius C B, Kateman G et al. , Biopolymers, 1992, 32, 45～ 52.
[11 ] Meza J C, Judson R S, J. Comput. Chem. , 1996, 17, 1142～ 1151.
[12 ] Brodmeir T , Pretsch E, J. Comput. Chem. , 1994, 15, 588～ 595.
[13 ] Clark D E, Jones G, Willett P et al. , J. Chem. Inf . Comput. Sci. , 1994, 34, 197～ 206.
[14 ] Panye A W R, Glen R C, J. Mol. Graph. , 1993, 11, 74～ 91.
[15 ] Jones G, Willett P, Glen R C, J. Comput-Aided Mol. Des. , 1995, 9, 532～ 549.
[16 ] Dean P M , Molecular Similarity in Drug Design, Blackie, Glasgow , 1994.
[17 ] Wild D J , Willett P, J. Chem. Inf . Comput. Sci. , 1996, 36, 159～ 167.
[18 ] Unger R, Moult J , J. Mol. Biol. , 1993, 231, 75～ 81.
[19 ] Dandekar T , Argos P, Proteins Eng. , 1992, 5, 637～ 645.
[20 ] Pedersen J T , Moult J , Curr. Opin. Struct. Biol. , 1996, 6, 227～ 231.
[21 ] Pedersen J T , Moult J , Proteins, 1995, 23, 454～ 460.
[22 ] Le-Grand S M , Merz K M Jr, Mol. Simul. , 1994, 13, 299～ 320.
[23 ] Dandekar T , Argos P, J. Mol. Biol. , 1994, 236, 844～ 886.
[24 ] Dandekar T , Argos P, J. Mol. Biol. , 1996, 256, 645～ 660.
[25 ] Tuffery P, Etchebest C, Hazout S et al. , J. Biomol. Struct. Dyn. , 1991, 8, 1267～ 1289.
[26 ] Tuffery P, Etchebest C, Hazout S et al. , J. Comput. Chem. , 1993, 14, 790～ 798.
[27 ] Ring C S, Cohen F E, Irs. J. Chem. , 1994, 34, 245～ 252.
[28 ] Jones D T , Protein Sci. , 1994, 3, 567～ 574.
[29 ] Gehlhaar D K, Verkhivker G M , Rejto P A et al. , Chem. Biol. , 1995, 2, 317～ 324.
[30 ] Judson R S, Tan Y T , Melius C et al. , J. Comput. Chem. , 1995, 16, 1405～ 1419.
[31 ] Meadows R P, Hajhuk P J , J. Biomol. N M R , 1995, 5, 41～ 47.
[32 ] Clark K P, A jay , J. Comput. Chem. , 1995, 16, 1210～ 1226.
[33 ] Jones G, Willett P, Glen R C, J. Mol. Biol. , 1995, 245, 43～ 53.
[34 ] Oshiro C M , Kuntz I D, Dixon J S , J. Comput-Aided Mol. Des. , 1995, 9, 113～ 130.
[35 ] Westhead D R, Clark D E, Frenkel D et al. , J. Comput-Aided Mol. Des. , 1995, 9, 139～ 148.
[36 ] Glen R C, Payne A W R, J. Comput-Aided Mol. Des. , 1995, 9, 181～ 202.
[37 ] Gallop M A , Barrett R W , Dower W J et al. , J. Med. Chem. , 1994, 37, 1233～ 1251.
[38 ] Gordan E M , Barrett R W , Dower W J et al. , J. Med. Chem. , 1994, 37, 1385～ 1401.
[39 ] Singh J , Ator M A , Jaeger E P et al. , J. Am. Chem. Soc. , 1996, 118, 1669～ 1676.
[40 ] Sheridan R P, Kearsley S K, J. Chem. Inf . Comput. Sci. , 1995, 35, 310～ 320.
[41 ] Singh J , Allen M A , Ator M A et al. , J. Med. Chem. , 1995, 38, 217～ 219.
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