A novel scoring function for molecular docking

Journal of Computer-Aided Molecular Design

Volumn 17, Issue 9, 2003, Pages 597-605

  Muryshev, Andre E ^a   Tarasov, D N ^a   Butygin, A V ^a   Butygina, O Yu ^a   Aleksandrov, A B ^a   Nikitin, S M ^a  

^a Algodign LLC   (Russian Federation)

Author keywords

Binding affinity; Molecular docking; Scoring function; Structure based drug design

Indexed keywords

BINDING ENERGY; BINDING SITES; KNOWLEDGE BASED SYSTEMS; MOLECULAR MODELING;

BINDING AFFINITIES; DOCKING PROGRAMS; KNOWLEDGE-BASED APPROACH; MOLECULAR DOCKING; PROTEIN-BINDING SITES; SCORING FUNCTIONS; SMALL MOLECULES; STRUCTURE BASED DRUG DESIGNS;

LIGANDS;

ALCOHOL DERIVATIVE; AROMATIC COMPOUND; CARBON; CARBOXYL GROUP; ETHER; HYDROGEN; HYDROXYL GROUP; LIGAND; NITROGEN; OXYGEN; PROTEIN;

ACCURACY; ANALYTIC METHOD; ARTICLE; BINDING AFFINITY; CALIBRATION; COMPUTER PROGRAM; COMPUTER SYSTEM; CONTROLLED STUDY; CRYSTAL STRUCTURE; DRUG BINDING SITE; DRUG DESIGN; DRUG PROTEIN BINDING; DRUG STRUCTURE; ENERGY; PREDICTION; PRIORITY JOURNAL; SCORING SYSTEM; STRUCTURE ANALYSIS;

EID: 0347519184     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/B:JCAM.0000005766.95985.7e     Document Type: Article

References (21)

1. Crossley, R., Modern Drug Discov., 12 (2002) 18.
2. Augen, J., Drug Discov. Today, 7 (2002) 315.
3. Henry, C.M., Chem. Eng. News, 79 (2001) 23, 69.
4. Bajorath, J., Nature Rev., Drug Discov., 1 (2002) 882.
5. Li, J., Drug Discov. Today, 3 (1998) 105.
6. Kuntz, I.D., Blaney, J.M., Oatley, S.J., Langridge, R. and Ferrin, T.E., J. Mol. Biol., 161 (1982) 269.
7. Taylor, R.D., Jewsbury, P.J. and Essex, J.W., J. Comput.-Aided. Mol. Des., 16 (2002) 151.
8. Bohm, H.J., J. Comput.-Aided Mol. Des., 8 (1994) 243.
9. Gohlke, H. and Klebe, G., Curr. Opin. Struct. Biol., 11 (2001) 231.
10. Lyne, P. D., Drug Discov Today, 7 (2002) 1047.
11. Bohm, H. J., Drug Discov. Today, 7 (2002) 64.
12. Wang, R., Lai, L. and Wang, S., J. Comput.-Aided Mol. Des., 16 (2002) 11.
13. Muegge, I. and Martin, Y.C., J. Med. Chem., 42 (1999) 791.
14. http://cartan.gmd.de/flexx/
15. http://www.ccdc.cam.ac.uk/prods/gold/
16. http://www.cmpharm.ucsf.edu/kuntz/
17. Paul, N. and Rognan, D., Proteins, 47 (2002) 521.
18. Jones, G., Willet, P., Glen, R. C., Leach, A.R. and Taylor, R., J. Mol. Biol., 267 (1997) 727.
19. Jain, A. N., J. Comput.-Aided Mol. Des., 10 (1996) 427.
20. Pattabiraman, N., Levitt, M., Ferrin, T. E. and Langridge, R., J. Comput. Chem., 6 (1985) 432.
21. Meng, E.C., Shoichet, B.K. and Kuntz, I.D., J. Comput. Chem., 13 (1992) 505.