A neural networks study of quinone compounds with trypanocidal activity

Journal of Molecular Modeling

Volumn 14, Issue 10, 2008, Pages 975-985

  de Molfetta, Fábio Alberto ^a   Angelotti, Wagner Fernando Delfino ^b   Romero, Roseli Aparecida Francelin ^a   Montanari, Carlos Alberto ^a   da Silva, Albérico Borges Ferreira ^a  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

^b UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

Kohonen models; Multilayer perceptrons; Neural network; Quinone; Trypanocidal activity

Indexed keywords

ANTITRYPANOSOMAL AGENT; DRUG RECEPTOR; QUINONE DERIVATIVE;

ANTIPROTOZOAL ACTIVITY; ARTICLE; ARTIFICIAL NEURAL NETWORK; CHEMICAL INTERACTION; COMPUTER PREDICTION; DRUG RECEPTOR BINDING; DRUG STRUCTURE; MATHEMATICAL MODEL; MOLECULAR MODEL; NONLINEAR SYSTEM; PERCEPTRON; PRINCIPAL COMPONENT ANALYSIS; PRIORITY JOURNAL;

CLUSTER ANALYSIS; NEURAL NETWORKS (COMPUTER); QUINONES; STRUCTURE-ACTIVITY RELATIONSHIP; TRYPANOCIDAL AGENTS;

EID: 50349087916     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-008-0332-x     Document Type: Article

References (28)

1. Siles R, Chen S, Zhou M, Pinney KG, Trawick ML (2006) Bioorg Med Chem Lett 16:4405-4409
2. Batista R, Humberto JL, Chiari E, Oliveira AB (2007) Bioorg Med Chem Lett 15:381-391
3. Bauer H, Massey V, Arscott LD, Schirmer RH, Ballou DP, Williams CH (2003) J Biol Chem 278:33020-33028
4. Li ZL, Fennie MW, Ganem B, Hancock MT, Kobaslija M, Rattendi D, Bacchi CJ, O'Sullivan M (2001) Bioorg Med Chem Lett 11:251-254
5. del Corral JMM, Castro MA, Oliveira AB, Gualberto SA, Cuevas C, San Feliciano A (2006) Bioorg Med Chem 14:7231-7240
6. Winkler DA, Burden FR (2004) Drug Discov Today 2:104-111
7. Katritzky AR, Pacureanu LM, Slavov S, Dobchev DA, Karelson M (2006) Bioorg Med Chem 14:6933-6939
8. Fernández M, Caballero J (2006) Bioorg Med Chem 14:280-294
9. Selzer P, Ertl PJ (2006) Chem Inf Model 46:2319-2323
10. Goulart MOF, Zani CL, Tonholo J, Freitas LR, de Abreu FC, Oliveira AB, Raslan DS, Starling S, Chiari E (1997) Bioorg Med Chem Lett 7:2043-2048
11. Becke AD (1993) J Chem Phys 98:5648-5652
12. El-Azhary AA, Sutter HU (1996) J Phys Chem 100:15056-15063
13. Turecek F (1998) J Phys Chem A 102:4703-4713
14. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA, Vreyen Jr T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Octhterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al- Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03, revision C.02. Gaussian, Pittsburgh PA
15. Breneman CM, Wiberg KB (1990) J Comput Chem 11:361-373
16. Wang R, Fu Y, Lai L (1997) J Inf Comput Sci 37:615-621
17. Todeschini R, Gramatica P (1998) Perspect Drug Discov Des 9:355-380
18. Skrobot VL, Castro EVR, Pereira RCC, Pasa VMD, Fortes ICP (2007) Energy Fuels 21:3394-3400
19. González-Arjona D, López-Pérez A, González AG (2002) Talanta 56:79-90
20. Molfetta FA, Bruni AT, Honório KM, da Silva ABF (2005) Eur J Med Chem 40:329-338
21. Bykov VA, Popov PI, Pleteneva TV, Anisimova IE, Syroeshkin AV (2004) Pharm Chem J 38:243-249
22. Kubinyi H, Folkers G, Martin YC (2002) 3D QSAR in drug design, vol 2. Kluwer, New York
23. Marini F, Zupan J, Magri AL (2005) Anal Chim Acta 544:306-314
24. Kawakami J, Hoshi K, Ishiyama A, Miyagishima S, Sato K (2004) Chem Pharm Bull 52:751-755
25. Santo LLD, Galvão DS (1999) J Mol Struct (THEOCHEM) 464:273-279
26. Barone PMVB, Camilo A, Galvão DS (1996) Phys Rev Lett 77:1186-1189
27. Braga RS, Barone PMVB, Galvão DS (1999) J Mol Struct (THEOCHEM) 464:257-266
28. Rothenberg G, Sasson Y (1999) Tetrahedron 55:561-568