Comparison of biomolecules on the basis of molecular interaction potentials

Journal of the Brazilian Chemical Society

Volumn 13, Issue 6, 2002, Pages 795-799

  Rodrigo, Jordi ^a   Barbany, Montserrat ^a   Gutiérrez de Terán, Hugo ^a   Centeno, Nuria B ^a   De Càceres, Miquel ^a   Dezi, Cristina ^a   Fontaine, Fabien ^a   Lozano, Juan J ^a,b   Pastor, Manuel ^a   Villà, Jordi ^a   Sanz, Ferran ^a  

^a UNIVERSITAT POMPEU FABRA   (Spain)

^b CSIC   (Spain)

Author keywords

MIPSim; Molecular alignment; Molecular Electrostatic Potential (MEP); Molecular Interaction Fields (MIF); Molecular Interaction Potentials (MIP); Molecular similarity

Indexed keywords

LIGAND; SEROTONIN 2A ANTAGONIST; SEROTONIN 2A RECEPTOR; SEROTONIN 2B RECEPTOR; SEROTONIN 2C RECEPTOR; SEROTONIN AGONIST;

ANALYTIC METHOD; COMPUTER PROGRAM; CONFERENCE PAPER; DRUG RECEPTOR BINDING; ELECTRIC POTENTIAL; MACROMOLECULE; MOLECULAR INTERACTION; STRUCTURE ACTIVITY RELATION;

EID: 0036985383     PISSN: 01035053     EISSN: None     Source Type: Journal    
DOI: 10.1590/S0103-50532002000600010     Document Type: Conference Paper

References (16)

1. Goodford, P; J. Med. Chem. 1985, 28, 849.
2. López-de-Briñas, E.; Lozano, J. J.; Centeno, N. B.; Segura, J.; González, M.; de la Torre, R.; Sanz, F. In Molecular Modelling and Prediction of Bioactivity; Gundertofte, K.; Jørgensen, F.S., eds.; Kluwer Academic/Plenum Publishers: New York, 2000, p. 141.
3. Lozano, J. J.; Pastor, M.; Cruciani, G.; Gaedt, K.; Centeno, N. B.; Gago, F.; Sanz, F.; J. Comput. Aided Mol. Des. 2000, 14, 341.
4. Cramer, R. D.; Patterson, D.; Bunce, J. D.; J. Am. Chem. Soc. 1988, 110, 5959.
5. Baroni, M.; Constantino, G.; Cruciani, G.; Valigi, R.; Clementi, S.; Quant. Struct-Act. Rel. 1993, 12, 9.
6. Cruciani, G.; Pastor, M.; Guba W.; Eur. J. Pharm. Sci. 2000, 11, S29.
7. Pastor, M.; Cruciani, G.; McLay, I.; Pickett, S.; Clementi, S.; J. Med. Chem. 2000, 43, 3233.
8. Sanz, F.; Manaut, F.; José, J.; Segura, J.; Carbó, M.; De la Torre, R.; J. Mol. Struc. - Theochem 1988, 170, 171.
9. Sanz, F.; Manaut, F.; Rodríguez, J.; Lozoya, E.; López-de-Briñas, E.; J. Comput. Aided Mol. Des. 1993, 7, 337.
10. De Càceres, M.; Villà, J.; Lozano, J. J.; Sanz, F.; Bioinformatics 2000, 16, 568.
11. Manaut, F.; Sanz, F.; José, J.; Milesi, M.; J. Comput. Aided Mol. Des. 1991, 5, 371.
12. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A.; J. Comput. Chem. 1993, 14, 1347.
13. Kaersley, S. K.; Smith, G. M.; Tetrahedron Comput. Methodol. 1990, 3, 615.
14. Klebe, G.; Mietzner, T.; Weber, F.; J. Comput. Aided Mol. Des. 1994, 8, 751.
15. Kastenholz, M. A.; Pastor, M.; Cruciani, G.; Haaksma, E. E.; Fox, T.; J. Med. Chem. 2000, 43, 3033.
16. Brea, J.; Rodrigo, J.; Carrieri, A.; Sanz, F.; Cadavid, M. I.; Enguix, M. J.; Villazón, M.; Mengod, G.; Caro, Y.; Masaguer, C. F.; Raviña, E.; Centeno, N. B.; Carotti, A.; Loza, M. I.; J. Med. Chem. 2002, 45, 54.