Watson IA - Search Results

1

QSAR Model of Unbound Brain-to-Plasma Partition Coefficient, K_p,uu,brain: Incorporating P-glycoprotein Efflux as a Variable.

Dolgikh E, Watson IA, Desai PV, Sawada GA, Morton S, Jones TM, Raub TJ. Dolgikh E, et al. Among authors: watson ia. J Chem Inf Model. 2016 Nov 28;56(11):2225-2233. doi: 10.1021/acs.jcim.6b00229. Epub 2016 Oct 13. J Chem Inf Model. 2016. PMID: 27684523

2

Integration of in silico and in vitro tools for scaffold optimization during drug discovery: predicting P-glycoprotein efflux.

Desai PV, Sawada GA, Watson IA, Raub TJ. Desai PV, et al. Among authors: watson ia. Mol Pharm. 2013 Apr 1;10(4):1249-61. doi: 10.1021/mp300555n. Epub 2013 Mar 1. Mol Pharm. 2013. PMID: 23363443

3

High-throughput hydrogen bond strength calculation and its applications in optimizing drug ADME properties.

Shen J, Yang Y, Broughton H, Watson IA, Desai PV. Shen J, et al. Among authors: watson ia. Future Med Chem. 2019 Mar;11(6):511-524. doi: 10.4155/fmc-2018-0470. Epub 2019 Mar 20. Future Med Chem. 2019. PMID: 30892942

4

The Proximal Lilly Collection: Mapping, Exploring and Exploiting Feasible Chemical Space.

Nicolaou CA, Watson IA, Hu H, Wang J. Nicolaou CA, et al. Among authors: watson ia. J Chem Inf Model. 2016 Jul 25;56(7):1253-66. doi: 10.1021/acs.jcim.6b00173. Epub 2016 Jun 27. J Chem Inf Model. 2016. PMID: 27286472

5

Rationalizing lead optimization by associating quantitative relevance with molecular structure modification.

Raymond JW, Watson IA, Mahoui A. Raymond JW, et al. Among authors: watson ia. J Chem Inf Model. 2009 Aug;49(8):1952-62. doi: 10.1021/ci9000426. J Chem Inf Model. 2009. PMID: 19603805

6

Indirect similarity based methods for effective scaffold-hopping in chemical compounds.

Wale N, Watson IA, Karypis G. Wale N, et al. Among authors: watson ia. J Chem Inf Model. 2008 Apr;48(4):730-41. doi: 10.1021/ci700369e. Epub 2008 Apr 11. J Chem Inf Model. 2008. PMID: 18402435 Free PMC article.

7

Context Aware Data-Driven Retrosynthetic Analysis.

Nicolaou CA, Watson IA, LeMasters M, Masquelin T, Wang J. Nicolaou CA, et al. Among authors: watson ia. J Chem Inf Model. 2020 Jun 22;60(6):2728-2738. doi: 10.1021/acs.jcim.9b01141. Epub 2020 Apr 24. J Chem Inf Model. 2020. PMID: 32282195

8

ErG: 2D pharmacophore descriptions for scaffold hopping.

Stiefl N, Watson IA, Baumann K, Zaliani A. Stiefl N, et al. Among authors: watson ia. J Chem Inf Model. 2006 Jan-Feb;46(1):208-20. doi: 10.1021/ci050457y. J Chem Inf Model. 2006. PMID: 16426057

9

An evaluation of in-house and off-the-shelf in silico models: implications on guidance for mutagenicity assessment.

Jolly R, Ahmed KB, Zwickl C, Watson I, Gombar V. Jolly R, et al. Regul Toxicol Pharmacol. 2015 Apr;71(3):388-97. doi: 10.1016/j.yrtph.2015.01.010. Epub 2015 Feb 3. Regul Toxicol Pharmacol. 2015. PMID: 25656493

10

Chemical fragments as foundations for understanding target space and activity prediction.

Sutherland JJ, Higgs RE, Watson I, Vieth M. Sutherland JJ, et al. J Med Chem. 2008 May 8;51(9):2689-700. doi: 10.1021/jm701399f. Epub 2008 Apr 4. J Med Chem. 2008. PMID: 18386916

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