Mestres J - Search Results

1

In Silico Approaches In Carcinogenicity Hazard Assessment: Current Status and Future Needs.

Tice RR, Bassan A, Amberg A, Anger LT, Beal MA, Bellion P, Benigni R, Birmingham J, Brigo A, Bringezu F, Ceriani L, Crooks I, Cross K, Elespuru R, Faulkner DM, Fortin MC, Fowler P, Frericks M, Gerets HHJ, Jahnke GD, Jones DR, Kruhlak NL, Lo Piparo E, Lopez-Belmonte J, Luniwal A, Luu A, Madia F, Manganelli S, Manickam B, Mestres J, Mihalchik-Burhans AL, Neilson L, Pandiri A, Pavan M, Rider CV, Rooney JP, Trejo-Martin A, Watanabe-Sailor KH, White AT, Woolley D, Myatt GJ. Tice RR, et al. Among authors: mestres j. Comput Toxicol. 2021 Nov;20:100191. doi: 10.1016/j.comtox.2021.100191. Epub 2021 Sep 23. Comput Toxicol. 2021. PMID: 35368437 Free PMC article.

2

Mutual induced fit in cyclodextrin-rocuronium complexes.

Cooper A, Nutley M, MacLean EJ, Cameron K, Fielding L, Mestres J, Palin R. Cooper A, et al. Among authors: mestres j. Org Biomol Chem. 2005 May 21;3(10):1863-71. doi: 10.1039/b415903a. Epub 2005 Mar 23. Org Biomol Chem. 2005. PMID: 15889169

3

A chemocentric approach to the identification of cancer targets.

Flachner B, Lörincz Z, Carotti A, Nicolotti O, Kuchipudi P, Remez N, Sanz F, Tóvári J, Szabó MJ, Bertók B, Cseh S, Mestres J, Dormán G. Flachner B, et al. Among authors: mestres j. PLoS One. 2012;7(4):e35582. doi: 10.1371/journal.pone.0035582. Epub 2012 Apr 25. PLoS One. 2012. PMID: 22558171 Free PMC article.

4

Mechanism of the addition reaction of alkyl azides to [60]fullerene and the subsequent N2 extrusion to form monoimino-[60]fullerenes.

Cases M, Duran M, Mestres J, Martín N, Solà M. Cases M, et al. Among authors: mestres j. J Org Chem. 2001 Jan 26;66(2):433-42. doi: 10.1021/jo0010431. J Org Chem. 2001. PMID: 11429811

5

A molecular field-based similarity approach to pharmacophoric pattern recognition.

Mestres J, Rohrer DC, Maggiora GM. Mestres J, et al. J Mol Graph Model. 1997 Apr;15(2):114-21, 103-6. doi: 10.1016/S1093-3263(97)00003-X. J Mol Graph Model. 1997. PMID: 9385558

6

Exploring the active site of human factor Xa protein by NMR screening of small molecule probes.

Fielding L, Fletcher D, Rutherford S, Kaur J, Mestres J. Fielding L, et al. Among authors: mestres j. Org Biomol Chem. 2003 Dec 7;1(23):4235-41. doi: 10.1039/b310265c. Epub 2003 Oct 31. Org Biomol Chem. 2003. PMID: 14685325

7

Identification of "latent hits" in compound screening collections.

Mestres J, Veeneman GH. Mestres J, et al. J Med Chem. 2003 Jul 31;46(16):3441-4. doi: 10.1021/jm034078c. J Med Chem. 2003. PMID: 12877579

8

A molecular-field-based similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors. 2. The relationship between alignment solutions obtained from conformationally rigid and flexible matching.

Mestres J, Rohrer DC, Maggiora GM. Mestres J, et al. J Comput Aided Mol Des. 2000 Jan;14(1):39-51. doi: 10.1023/a:1008168228728. J Comput Aided Mol Des. 2000. PMID: 10702924

9

Comparing protein structures: a Gaussian-based approach to the three-dimensional structural similarity of proteins.

Maggiora GM, Rohrer DC, Mestres J. Maggiora GM, et al. Among authors: mestres j. J Mol Graph Model. 2001;19(1):168-78. doi: 10.1016/s1093-3263(00)00129-7. J Mol Graph Model. 2001. PMID: 11381528

10

Unsupervised guided docking of covalently bound ligands.

Fradera X, Kaur J, Mestres J. Fradera X, et al. Among authors: mestres j. J Comput Aided Mol Des. 2004 Oct;18(10):635-50. doi: 10.1007/s10822-004-5291-4. J Comput Aided Mol Des. 2004. PMID: 15849994

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