A new approach to design virtual combinatorial library with genetic algorithm based on 3D grid property

Journal of Chemical Information and Computer Sciences

Volumn 38, Issue 2, 1998, Pages 233-242

  Liu, DongXiang ^a   Jiang, HuaLiang ^a   Chen, KaiXian ^a   Ji, RuYun ^a  

^a SHANGHAI INSTITUTE OF MATERIA MEDICA   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000375005     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci970086o     Document Type: Article

References (17)

1. Gary, T. W.; Sam, L. Synthetic Chemical Diversity Solid Phase: Synthesis of Libraries of C2 Symmetric Inhibitors of HIV Protease Containing Diamino Diol and Diamino Alcohol Cores. J. Med. Chem. 1995, 38, 2995-3002.
2. Zuckermann, R. N.; Martin, E. J. Spellmeyer, D. C.; Stauber, G. B.; Shoemaker, K. R.; Kerr, J. M.; Figliozzi, G. M.; Goff, D. A.; Siani, M. A.; Simon, R. J.; Banville, S. C.; Brown, E. G.; Wang, L.; Richter, L. S.; Moos, W. H. Discovery of Nanomolar Ligands for 7-Transmembrane G.-Protein-Coupled Receptors From a Diverse N-(Substituted) glycine Peptoid Library. J. Med. Chem. 1994, 37, 2678-2685.
3. Weifan, Z.; Sung, J. C.; Tropsha, A. FOCUS-2D: A New Approach to the Design of Targeted Combinatorial Chemical Libraries Using Simulated Annealing and Topological Index Based Molecular Similarity Metrics. Molecular Graphics and Modeling Society-Electronic Conference (MGMS.-EC 1), 1996.
4. Sheridan, R. P.; Kearsley, S. K. Using Genetic Algorithm to Suggest Combinatorial Libraries. J. Chem. Inf. Comput. Sci. 1995, 35, 310-320.
5. Gillet, V. J.; Willett, P.; Bradshaw, J. The Effectiveness of Reactant Pools for Generating Structurally-Diverse Combinatorial Libraries. J. Chem. Inf. Comput. Sci. 1997, 37, 731-740.
6. Wang, Y. E.; Yue, D. X.; Tang, X. C.; Hanin, I. Huperzine A.-A possible lead structure in the treatment of Alzheimer's disease. Acta Med. Chem. 1992, 7, 175-205.
7. Goldberg, D. E. Genetic Algorithm in Search. Optimization, and Machine Learning; Addison-Wesley: New York, 1989.
8. Cramer III, R. D.; Patterson, D. E.; Bunce, J. D. Comparative Molecular Field Analysis (CoMFA). 1. Effect of Shape on Binding of Steroids to Carrier Proteins. J. Am. Chem. Soc. 1988, 110, 5959-5967.
9. SYBYL programming language (SPL). [Computer programming language for SYBYL software]. St. Louis, MO, Tripos Associates, 1994.
10. Bunin, B. A.; Ellman, J. A. A General and Expedient Method for the Solid-Phase Synthesis of 1,4-Benzodiazepine Derivatives. J. Am. Chem. Soc. 1992, 114, 10997-10998.
11. Plunkett, M. J.; Ellman, J. A. A Silicon-Based Linker for Traceless Solid-Phase Synthesis. J. Org. Chem. 1995, 60, 6006-6007.
12. Bunin, B. A.; Plunkett, M. J.; Ellman, J. A. Methods Enzymol. 1996.
13. Kozikowski, A. P.; YanXia, E.; Reddy, R.; Tuckmantel, W.; Hanin, I.; Tang, X. C. Synthesis of Huperzine A and Its Analogues and Their Anticholinesterase Activity. J. Org. Chem. 1991, 56, 4636-4645.
14. Lamiani, G.; Li-Qiang, S.; Kozikowski, A. P. Palladium-Catalyzed Route to Huperzine A and its Analogues and Their Anticholinesterase Activity. J. Org. Chem. 1993, 58, 7660-7669.
15. Kozikowski, A. P.; Miller, C. P.; Yamada, F.; Yuan-Ping, Pan. Delineating the Pharmacophoric Elements of Huperzine A: Importance of the Unsaturated three Carbon Bridge to its AChE Inhibiting Activity. J. Med. Chem. 1993, 34, 3399-3402.
16. Raves, M. L.; Harel, M.; Yuan-Ping, Pang; Silman, I.; Kozikowski, A. P.; Sussman, J. L. Structure of acetylcholinesterase complexed with the nootropic alkaloid, (-)-huperzine A. Nature Struct. Biol. 1997, 4 (1), 57-63.
17. Vrland, G. WHAT IF A molecular modelling and drug design program. J. Mol. Graph. 1990, 8, 52-56.