"Quasi flexible" automatic docking processing for studying stereoselective recognition mechanisms, part 2: Prediction of ΔΔG of complexation and1H-NMR NOE correlation

Journal of Computational Chemistry

Volumn 28, Issue 6, 2007, Pages 1119-1128

  Alcaro, S ^a   Gasparrini, F ^b   Incani, O ^c   Caglioti, L ^b   Pierini, M ^b   Villani, C ^b  

^a UNIVERSITY MAGNA GRAECIA OF CATANZARO   (Italy)

^b SAPIENZA UNIVERSITY OF ROME   (Italy)

^c Openshell sas   (Italy)

Author keywords

"quasi flexible" automatic docking; Enantioselective HPLC; Estimation of free energy of complexation; NOE correlation; Stereoselective molecular recognition

Indexed keywords

COMPLEXATION; DATA REDUCTION; ENANTIOMERS; FREE ENERGY; HIGH PERFORMANCE LIQUID CHROMATOGRAPHY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PATTERN RECOGNITION;

"QUASI FLEXIBLE" AUTOMATIC DOCKING; ENANTIOSELECTIVE HPLC; NOE CORRELATION; STEREOSELECTIVE MOLECULAR RECOGNITION;

MOLECULAR STRUCTURE;

ORGANIC COMPOUND;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; HIGH PERFORMANCE LIQUID CHROMATOGRAPHY; MATHEMATICAL COMPUTING; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; STEREOISOMERISM; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; CHROMATOGRAPHY, HIGH PRESSURE LIQUID; CRYSTALLOGRAPHY, X-RAY; MAGNETIC RESONANCE SPECTROSCOPY; MATHEMATICAL COMPUTING; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; ORGANIC CHEMICALS; STEREOISOMERISM; THERMODYNAMICS;

EID: 33947721572     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20655     Document Type: Article

References (19)

1. Shoichet, B. K.; McGovern, S. L.; Wei, B.; Irwin, J. J. Curr Opin Chem Biol 2002, 6, 439.
2. Schefzick, S.; Lombardo, G. M.; Lipkowitz, K. B.; Maier, N. M.; Lindner, W.; Rissanan, K. Afllez, M. J Am Chem Soc 2002, 124, 8611.
3. Alcaro, S.; Coleman, R. S. J Org Chem 1998, 63, 4620.
4. Ajay; Murcko, M. A. J Med Chem 1995, 38, 4953.
5. Böhm, H.-J.; Stahl, M. Med Chem Res 1999, 9, 445.
6. Tame, J. R. H. J Comput Aided Mol Des 1999, 13, 99.
7. Stahl, M.; Rarey, M. J Med Chem 2001, 44, 1035.
8. Watson, P.; Verdonk, M.; Hartshorn, M. J. J Mol Graph Mod 2003, 22, 71.
9. Kontoyianni, M.: McClellan, L. M.; Sokol, G. S. J Med Chem 2004, 47, 558.
10. Lipkowitz, K. B.; Demeter, D. A.; Zagarra, R. J.; Larter, R.; Darden, T. J Am Chem Soc 1988, 110, 3446.
11. Lipkowitz, K. B. Ace Chem Res 2000, 33 555.
12. Lipkowitz, K. B.; Baker, B.; Latter, R. J Am Chem Soc 1989, 111, 7750.
13. Alcaro, S.; Gasparrini, F.; Incani, O.; Mecucci, S.; Misiti, D.; Pierini, M.; Villani, C. J Comput Chem 2000, 21, 515.
14. Pirkle, W. H.; Pochapsky, T. C. J Am Chem Soc 1987, 109, 5975.
15. Chang, G.; Guida, W. C.; Still, W. C. J Am Chem Soc 1989, 111, 4379.
16. Mohamadi, F.; Richards, N. G. J.; Guida, W. C.; Liskamp, R.; Lipton, M.; Caufield, C.; Chang, G.; Hendrickson, T.; Still, W. C. J Comput Chem 1990, 11, 440.
17. Gajewski, J. J.; Gilbert, K. K.; McKelvey, J. Advances in Molecular Modelling, Vol. 2; JA1 Press: Greenwich, 1992.
18. Noggle, J. H.; Schirmer, R. E. The Nuclear Overhauser Effect; Academic Press: New York, 1971.
19. Casarini, D.; Lunazzi, L.; Pasquali, F.; Gasparrini, F.; Villani, C. J Am Chem Soc 1992, 114, 6521.