A fast surface-matching procedure for protein-ligand docking

Journal of Molecular Modeling

Volumn 12, Issue 6, 2006, Pages 965-972

  Yamagishi, Michel E B ^a   Martins, Nat́lia F ^b   Neshich, Goran ^a   Cai, Wensheng ^c   Shao, Xueguang ^c   Beautrait, Alexandre ^d   Maigret, Bernard ^d  

^a EMBRAPA CERRADOS   (Brazil)

^b EMBRAPA RECURSOS GENÉTICOS E BIOTECNOLOGIA   (Brazil)

^c UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^d NANCY UNIVERSITÉ   (France)

Author keywords

Docking; Fingerprints; Spherical harmonics; Surface matching

Indexed keywords

20 EPICALCITRIOL; NEUROPHYSIN; OXYTOCIN; THERMOLYSIN; THIOL DERIVATIVE; VITAMIN D RECEPTOR;

ACCURACY; ALGORITHM; ARTICLE; CALCULATION; COMPLEX FORMATION; COMPUTER PROGRAM; CONTROLLED STUDY; HIGH THROUGHPUT SCREENING; LIGAND BINDING; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN DATA BANK; SCORING SYSTEM; SIMULATION; STRUCTURE ANALYSIS; VALIDATION STUDY; VIRTUAL REALITY; X RAY ANALYSIS;

BINDING SITES; DRUG EVALUATION, PRECLINICAL; LIGANDS; MODELS, MOLECULAR; PROTEIN BINDING; PROTEINS;

EID: 33749241358     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-006-0109-z     Document Type: Article

References (15)

1. Murray CW (2004) Principles and practice of high throughput screening. Blackwell Science
2. Stahura FL, Bajorath J (2004) Comb Chem High Throughput Screen 7:259-269
3. Lengauer T, Lemmen C, Rarey M, Zimmermann M (2004) Drug Discov Today 9:27-34
4. Fradera X, Mestres J (2004) Curr Top Med Chem 4:687-700
5. Singh J, Chuaqui CE, Boriack-Sjodin PA, Lee WC, Pontz T, Corbley MJ, Cheung HK, Arduini RM, Mead JN, Newman MN, Papadatos JL, Bowes S, Josiah S, Ling LE (2003) Bioorg Med Chem Lett 13:4355-4359
6. Cai W, Shao X, Maigret B (2002) J Mol Graph Model 20:313-328
7. McConkey BJ, Sobolev V, Edelman M (2002) Curr Sci 7:845-856
8. Kontoyianni M, McClellan LM, Sokol GS (2004) J Med Chem 47:558-565
9. Schulz-Gasch T, Stahl M (2003) J Mol Model 9:47-57
10. Verdonk ML, Cole JC, Hartshorn MJ, Murray CW, Taylor RD (2003) Proteins 52:609-623
11. Puvanendrampillai D, Mitchell JBO (2003) Bioinformatics 19:1856-1857
12. Demiriz A (2004) Data Mining and Knowledge Discovery 9:147-170
13. Kubo M, Aghbari Z, Oh KS, Makinouchi A (2003) IEICE Trans Inf Syst 8:1406T-1415
14. Tan PN, Kumar V, Srivastava J (2004) Inf Syst 29:293-313
15. Golub GH, Loan CFV (1996) Matrix computation, 3rd edn. John Hopkins University Press