Tawa G - Search Results

1

Efficient Conformational Sampling in Explicit Solvent Using a Hybrid Replica Exchange Molecular Dynamics Method.

Chaudhury S, Olson MA, Tawa G, Wallqvist A, Lee MS. Chaudhury S, et al. Among authors: tawa g. J Chem Theory Comput. 2012 Feb 14;8(2):677-87. doi: 10.1021/ct200529b. Epub 2012 Feb 3. J Chem Theory Comput. 2012. PMID: 26596615

2

Locally weighted learning methods for predicting dose-dependent toxicity with application to the human maximum recommended daily dose.

Liu R, Tawa G, Wallqvist A. Liu R, et al. Among authors: tawa g. Chem Res Toxicol. 2012 Oct 15;25(10):2216-26. doi: 10.1021/tx300279f. Epub 2012 Sep 26. Chem Res Toxicol. 2012. PMID: 22963722

3

2D SMARTCyp reactivity-based site of metabolism prediction for major drug-metabolizing cytochrome P450 enzymes.

Liu R, Liu J, Tawa G, Wallqvist A. Liu R, et al. Among authors: tawa g. J Chem Inf Model. 2012 Jun 25;52(6):1698-712. doi: 10.1021/ci3001524. Epub 2012 Jun 4. J Chem Inf Model. 2012. PMID: 22631565

4

Exploring polypharmacology using a ROCS-based target fishing approach.

AbdulHameed MD, Chaudhury S, Singh N, Sun H, Wallqvist A, Tawa GJ. AbdulHameed MD, et al. J Chem Inf Model. 2012 Feb 27;52(2):492-505. doi: 10.1021/ci2003544. Epub 2012 Jan 23. J Chem Inf Model. 2012. PMID: 22196353

5

Rapid countermeasure discovery against Francisella tularensis based on a metabolic network reconstruction.

Chaudhury S, Abdulhameed MD, Singh N, Tawa GJ, D'haeseleer PM, Zemla AT, Navid A, Zhou CE, Franklin MC, Cheung J, Rudolph MJ, Love J, Graf JF, Rozak DA, Dankmeyer JL, Amemiya K, Daefler S, Wallqvist A. Chaudhury S, et al. PLoS One. 2013 May 21;8(5):e63369. doi: 10.1371/journal.pone.0063369. Print 2013. PLoS One. 2013. PMID: 23704901 Free PMC article.

6

Identifying cytochrome p450 functional networks and their allosteric regulatory elements.

Liu J, Tawa GJ, Wallqvist A. Liu J, et al. PLoS One. 2013 Dec 3;8(12):e81980. doi: 10.1371/journal.pone.0081980. eCollection 2013. PLoS One. 2013. PMID: 24312617 Free PMC article.

7

Classification of scaffold-hopping approaches.

Sun H, Tawa G, Wallqvist A. Sun H, et al. Among authors: tawa g. Drug Discov Today. 2012 Apr;17(7-8):310-24. doi: 10.1016/j.drudis.2011.10.024. Epub 2011 Oct 26. Drug Discov Today. 2012. PMID: 22056715 Free PMC article. Review.

8

A physicochemical descriptor-based scoring scheme for effective and rapid filtering of kinase-like chemical space.

Singh N, Sun H, Chaudhury S, Abdulhameed MD, Wallqvist A, Tawa G. Singh N, et al. Among authors: tawa g. J Cheminform. 2012 Feb 8;4(1):4. doi: 10.1186/1758-2946-4-4. J Cheminform. 2012. PMID: 22316383 Free PMC article.

9

QSAR classification model for antibacterial compounds and its use in virtual screening.

Singh N, Chaudhury S, Liu R, AbdulHameed MD, Tawa G, Wallqvist A. Singh N, et al. Among authors: tawa g. J Chem Inf Model. 2012 Oct 22;52(10):2559-69. doi: 10.1021/ci300336v. Epub 2012 Oct 8. J Chem Inf Model. 2012. PMID: 23013546

10

Exploiting large-scale drug-protein interaction information for computational drug repurposing.

Liu R, Singh N, Tawa GJ, Wallqvist A, Reifman J. Liu R, et al. BMC Bioinformatics. 2014 Jun 20;15:210. doi: 10.1186/1471-2105-15-210. BMC Bioinformatics. 2014. PMID: 24950817 Free PMC article.

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