Lead conformer prediction based on a library of flexible molecules

Journal of Molecular Structure: THEOCHEM

Volumn 666-667, Issue , 2003, Pages 645-649

  Kalaszi A ^a   Farkas, O ^a  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

Conformational search; Correlation; Flexible molecules; Peptide library; QSAR

Indexed keywords

PEPTIDE LIBRARY;

BINDING AFFINITY; CONFERENCE PAPER; CONFORMATION; CONFORMATIONAL TRANSITION; CORRELATION ANALYSIS; DRUG ACTIVITY; DRUG CONFORMATION; MATHEMATICAL COMPUTING; MOLECULE; PREDICTION; PROBABILITY; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS;

EID: 1642492881     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.08.089     Document Type: Conference Paper

References (9)

1. Becker O.M., Levy Y., Ravitz O. J. Phys. Chem. B. 104:2000;2123.
2. Payne J.W., Marshall N.J., Grail B.M., Gupta S. Curr. Org. Chem. 6:(14):2002;1221.
3. Marshall N.J., Andruszkiewicz R., Gupta S., Milewski S., Payne J.W. J. Antimicrob. Chemother. 51:(4):2003;821.
4. Berendsen H.J.C., van der Spoel D., van Drunen R. Comp. Phys. Comm. 91:1995;43.
5. Lindahl E., Hess B., van der Spoel D. J. Mol. Mod. 7:2001;306.
6. Saunders M., Houk K.N., Wu Y.-D., Still W.C., Lipton M., Guida W.C. J. Am. Chem. Soc. 112:1990;1419-1427.
7. Kalászi A., Mezo G., Hudecz F., Farkas Ö. Benedetti E., Pedone C. Peptides 2002. 2002.
8. Kalászi A., Mezo G., Hudecz F., Farkas Ö. J. Peptide Sci. 8:2002;S194-P D28.
9. Windberg E., Hudecz F., Marquardt A., Sebestyen F., Kiss A., Bosze S., Medzihradszky-Schweiger H., Przybylski M. Rapid Commun. Mass Spectrom. 16:(9):2002;834.