Application of chemoinformatic tools for the analysis of virtual screening studies of tubulin inhibitors

Advances in Soft Computing

Volumn 44, Issue , 2007, Pages 411-417

  Peláez, Rafael ^a   López, José Luis ^a   Medarde, Manuel ^a  

^a UNIVERSITY OF SALAMANCA   (Spain)

Author keywords

Drug design; Tubulin; Virtual screening

Indexed keywords

EID: 44449140299     PISSN: 16153871     EISSN: 18600794     Source Type: Book Series    
DOI: 10.1007/978-3-540-74972-1_53     Document Type: Conference Paper

References (19)

1. Kubinyi, H. Nat. Rev. Drug. Disc. 2003, 2, 665-9. Drug Research: Myths, Hype and Reality.
2. Soichet, B. K. Nature 2004, 432, 862-865. Virtual Screening of Chemical Libraries.
3. Leach, A. R.; Shoichet, B. K.; Peishoff, C. E. J. Med. Chem. 2006, 49, 5851-5855. Prediction of Protein-Ligand Interactions. Docking and Scoring: Successes and Gaps
4. Warren, G. L.; Andrews, C. W.; Capelli, A.-M.; Clarke, B.; LaLonde, J.; Lambert, M. H.; Lindvall, M.; Nevins, N.; Semus, S. F.; Senger, S.; Tedesco, G.; Wall, I. D.; Woolven, J. M.; Peishoff, C. E.; Head, M. S. J. Med. Chem. 2006, 49, 5912-5931. A Critical Assessment of Docking Programs and Scoring Functions.
5. Jordan, M. A.; Wilson, L.; Nat. Rev. Cancer 2004; 4, 253-265. Microtubules as a Target for Anticancer Drugs.
6. Ravelli R. B.; Gigant, B.; Curmi, P. A.; Jourdain, I.; Lachkar, S.; Sobel, A.; Knossow, M. Nature 2004, 428, 198-202. Insight into Tubulin Regulation from a Complex with Colchicine and a Stathmin-Like Domain.
7. http://www.wwpdb.org/
8. http://www.accelrys.com/
9. Carlson, H. A.; McCammon, J. A. Mol. Pharm. 2000, 57, 213-218. Accommodating Protein Flexibility in Computational Drug Design.
10. Sotriffer, C. A.; Dramburg, I. J. Med. Chem. 2005, 48, 3122-3. "In Situ Cross-Docking" To Simultaneously Address Multiple Targets
11. Irwin, J. J.; Shoichet, B. K. J. Chem. Inf. Model. 2005; 45, 177-82. ZINC - A Free Database of Commercially Available Compounds for Virtual Screening.
12. Jain, A. N. J. Med. Chem. 2003, 46, 499-511. Surflex: Fully Automatic Flexible Molecular Docking Using a Molecular Similarity-Based Search Engine.
13. Carr, R. A. E.; Congreve, M.; Murray, C. W.; Rees, D. C. Drug Disc. Dev. 2005, 14, 987-92. Fragment-based Lead Discovery: Leads by design
14. MarvinBeans 4.1.2, 2006, ChemAxon (http://www.chemaxon.com)
15. Macromodel v. 5.1, Schrodinger, LLC, New York, NY, 1998.
16. Duda, R.; Hart; Stark, P. Pattern Classification; John Wiley and Sons: New York, 2001.
17. http://perldoc.perl.org
18. Kochev, N., Monev, V., Bangov, I.: Searching Chemical Structures. In: Chemoinformatics: A textbook. Wiley-VCH, 2003, 291-318.
19. Visualization of the Superposed Complexes was done with Jmol: http://www.jmol.org