Aliagas I - Search Results

1

An integrated suite of modeling tools that empower scientists in structure- and property-based drug design.

Feng JA, Aliagas I, Bergeron P, Blaney JM, Bradley EK, Koehler MF, Lee ML, Ortwine DF, Tsui V, Wu J, Gobbi A. Feng JA, et al. Among authors: aliagas i. J Comput Aided Mol Des. 2015 Jun;29(6):511-23. doi: 10.1007/s10822-015-9845-4. Epub 2015 Apr 29. J Comput Aided Mol Des. 2015. PMID: 25921252

2

DEGAS: sharing and tracking target compound ideas with external collaborators.

Lee ML, Aliagas I, Dotson J, Feng JA, Gobbi A, Heffron T. Lee ML, et al. Among authors: aliagas i. J Chem Inf Model. 2012 Feb 27;52(2):278-84. doi: 10.1021/ci2003297. Epub 2011 Nov 28. J Chem Inf Model. 2012. PMID: 22080614

3

Physicochemical and DMPK in silico models: facilitating their use by medicinal chemists.

Ortwine DF, Aliagas I. Ortwine DF, et al. Among authors: aliagas i. Mol Pharm. 2013 Apr 1;10(4):1153-61. doi: 10.1021/mp3006193. Epub 2013 Feb 27. Mol Pharm. 2013. PMID: 23402361

4

Identification of C-2 hydroxyethyl imidazopyrrolopyridines as potent JAK1 inhibitors with favorable physicochemical properties and high selectivity over JAK2.

Zak M, Hurley CA, Ward SI, Bergeron P, Barrett K, Balazs M, Blair WS, Bull R, Chakravarty P, Chang C, Crackett P, Deshmukh G, DeVoss J, Dragovich PS, Eigenbrot C, Ellwood C, Gaines S, Ghilardi N, Gibbons P, Gradl S, Gribling P, Hamman C, Harstad E, Hewitt P, Johnson A, Johnson T, Kenny JR, Koehler MF, Bir Kohli P, Labadie S, Lee WP, Liao J, Liimatta M, Mendonca R, Narukulla R, Pulk R, Reeve A, Savage S, Shia S, Steffek M, Ubhayakar S, van Abbema A, Aliagas I, Avitabile-Woo B, Xiao Y, Yang J, Kulagowski JJ. Zak M, et al. Among authors: aliagas i. J Med Chem. 2013 Jun 13;56(11):4764-85. doi: 10.1021/jm4004895. Epub 2013 May 31. J Med Chem. 2013. PMID: 23659214

5

The evaluation of 25 chiral stationary phases and the utilization of sub-2.0μm coated polysaccharide chiral stationary phases via supercritical fluid chromatography.

Hamman C, Wong M, Aliagas I, Ortwine DF, Pease J, Schmidt DE Jr, Victorino J. Hamman C, et al. Among authors: aliagas i. J Chromatogr A. 2013 Aug 30;1305:310-9. doi: 10.1016/j.chroma.2013.07.046. Epub 2013 Jul 17. J Chromatogr A. 2013. PMID: 23891213

6

A probabilistic method to report predictions from a human liver microsomes stability QSAR model: a practical tool for drug discovery.

Aliagas I, Gobbi A, Heffron T, Lee ML, Ortwine DF, Zak M, Khojasteh SC. Aliagas I, et al. J Comput Aided Mol Des. 2015 Apr;29(4):327-38. doi: 10.1007/s10822-015-9838-3. Epub 2015 Feb 24. J Comput Aided Mol Des. 2015. PMID: 25708388

7

Predicting Passive Permeability of Drug-like Molecules from Chemical Structure: Where Are We?

Broccatelli F, Salphati L, Plise E, Cheong J, Gobbi A, Lee ML, Aliagas I. Broccatelli F, et al. Among authors: aliagas i. Mol Pharm. 2016 Dec 5;13(12):4199-4208. doi: 10.1021/acs.molpharmaceut.6b00836. Epub 2016 Nov 11. Mol Pharm. 2016. PMID: 27806577

8

chemalot and chemalot_knime: Command line programs as workflow tools for drug discovery.

Lee ML, Aliagas I, Feng JA, Gabriel T, O'Donnell TJ, Sellers BD, Wiswedel B, Gobbi A. Lee ML, et al. Among authors: aliagas i. J Cheminform. 2017 Jun 12;9(1):38. doi: 10.1186/s13321-017-0228-9. J Cheminform. 2017. PMID: 29086196 Free PMC article.

9

Comparison of logP and logD correction models trained with public and proprietary data sets.

Aliagas I, Gobbi A, Lee ML, Sellers BD. Aliagas I, et al. J Comput Aided Mol Des. 2022 Mar;36(3):253-262. doi: 10.1007/s10822-022-00450-9. Epub 2022 Apr 1. J Comput Aided Mol Des. 2022. PMID: 35359246

10

Discovery of potent dihydro-oxazinoquinolinone inhibitors of GuaB for the treatment of tuberculosis.

Zhou Y, Aliagas I, Wang S, Li CS, Liu Z, Bowman CM, Burdick DJ, Clark KR, Dening TJ, Flygare J, Ganti A, Girgis HS, Hanan EJ, Harris SF, Hu C, Kapadia SB, Koehler MFT, Lai T, Liang J, Liu X, Ma F, Mao J, Nicolai J, Sims J, Unhayaker S, Wai J, Wang X, Wu P, Xu Y, Yen CW, Zhang R, Elfert TF, Tan MW, Kofoed EM, Crawford TD. Zhou Y, et al. Among authors: aliagas i. Bioorg Med Chem Lett. 2024 Nov 11:130026. doi: 10.1016/j.bmcl.2024.130026. Online ahead of print. Bioorg Med Chem Lett. 2024. PMID: 39536836

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