Duca J - Search Results

1

Gazing into the crystal ball; the future of computer-aided drug design.

Martin E, Ertl P, Hunt P, Duca J, Lewis R. Martin E, et al. Among authors: duca j. J Comput Aided Mol Des. 2012 Jan;26(1):77-9. doi: 10.1007/s10822-011-9487-0. Epub 2011 Nov 17. J Comput Aided Mol Des. 2012. PMID: 22089332 No abstract available.

2

Collaborating to improve the use of free-energy and other quantitative methods in drug discovery.

Sherborne B, Shanmugasundaram V, Cheng AC, Christ CD, DesJarlais RL, Duca JS, Lewis RA, Loughney DA, Manas ES, McGaughey GB, Peishoff CE, van Vlijmen H. Sherborne B, et al. J Comput Aided Mol Des. 2016 Dec;30(12):1139-1141. doi: 10.1007/s10822-016-9996-y. Epub 2016 Dec 24. J Comput Aided Mol Des. 2016. PMID: 28013427

3

Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.

Touré BB, Giraldes J, Smith T, Sprague ER, Wang Y, Mathieu S, Chen Z, Mishina Y, Feng Y, Yan-Neale Y, Shakya S, Chen D, Meyer M, Puleo D, Brazell JT, Straub C, Sage D, Wright K, Yuan Y, Chen X, Duca J, Kim S, Tian L, Martin E, Hurov K, Shao W. Touré BB, et al. Among authors: duca j. J Med Chem. 2016 May 26;59(10):4711-23. doi: 10.1021/acs.jmedchem.6b00052. Epub 2016 May 17. J Med Chem. 2016. PMID: 27187609

4

Structure-Kinetic Relationships of Passive Membrane Permeation from Multiscale Modeling.

Dickson CJ, Hornak V, Pearlstein RA, Duca JS. Dickson CJ, et al. Among authors: duca js. J Am Chem Soc. 2017 Jan 11;139(1):442-452. doi: 10.1021/jacs.6b11215. Epub 2016 Dec 21. J Am Chem Soc. 2017. PMID: 27951634

5

Rethinking drug design in the artificial intelligence era.

Schneider P, Walters WP, Plowright AT, Sieroka N, Listgarten J, Goodnow RA Jr, Fisher J, Jansen JM, Duca JS, Rush TS, Zentgraf M, Hill JE, Krutoholow E, Kohler M, Blaney J, Funatsu K, Luebkemann C, Schneider G. Schneider P, et al. Among authors: duca js. Nat Rev Drug Discov. 2020 May;19(5):353-364. doi: 10.1038/s41573-019-0050-3. Epub 2019 Dec 4. Nat Rev Drug Discov. 2020. PMID: 31801986 Review.

6

A small-molecule inhibitor of C5 complement protein.

Jendza K, Kato M, Salcius M, Srinivas H, De Erkenez A, Nguyen A, McLaughlin D, Be C, Wiesmann C, Murphy J, Bolduc P, Mogi M, Duca J, Namil A, Capparelli M, Darsigny V, Meredith E, Tichkule R, Ferrara L, Heyder J, Liu F, Horton PA, Romanowski MJ, Schirle M, Mainolfi N, Anderson K, Michaud GA. Jendza K, et al. Among authors: duca j. Nat Chem Biol. 2019 Jul;15(7):666-668. doi: 10.1038/s41589-019-0303-9. Epub 2019 Jun 17. Nat Chem Biol. 2019. PMID: 31209353

7

Uncoupling the Structure-Activity Relationships of β2 Adrenergic Receptor Ligands from Membrane Binding.

Dickson CJ, Hornak V, Velez-Vega C, McKay DJ, Reilly J, Sandham DA, Shaw D, Fairhurst RA, Charlton SJ, Sykes DA, Pearlstein RA, Duca JS. Dickson CJ, et al. Among authors: duca js. J Med Chem. 2016 Jun 23;59(12):5780-9. doi: 10.1021/acs.jmedchem.6b00358. Epub 2016 Jun 7. J Med Chem. 2016. PMID: 27239696

8

Building New Bridges between In Vitro and In Vivo in Early Drug Discovery: Where Molecular Modeling Meets Systems Biology.

Pearlstein RA, McKay DJJ, Hornak V, Dickson C, Golosov A, Harrison T, Velez-Vega C, Duca J. Pearlstein RA, et al. Among authors: duca j. Curr Top Med Chem. 2017;17(23):2642-2662. doi: 10.2174/1568026617666170414152311. Curr Top Med Chem. 2017. PMID: 28413952 Review.

9

Using Membrane Partitioning Simulations To Predict Permeability of Forty-Nine Drug-Like Molecules.

Dickson CJ, Hornak V, Bednarczyk D, Duca JS. Dickson CJ, et al. Among authors: duca js. J Chem Inf Model. 2019 Jan 28;59(1):236-244. doi: 10.1021/acs.jcim.8b00744. Epub 2018 Dec 26. J Chem Inf Model. 2019. PMID: 30540467

10

Estimation of Solvation Entropy and Enthalpy via Analysis of Water Oxygen-Hydrogen Correlations.

Velez-Vega C, McKay DJ, Kurtzman T, Aravamuthan V, Pearlstein RA, Duca JS. Velez-Vega C, et al. Among authors: duca js. J Chem Theory Comput. 2015 Nov 10;11(11):5090-102. doi: 10.1021/acs.jctc.5b00439. Epub 2015 Oct 21. J Chem Theory Comput. 2015. PMID: 26574307 Free PMC article.

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