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Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation.
Jakalian A, Jack DB, Bayly CI. Jakalian A, et al. J Comput Chem. 2002 Dec;23(16):1623-41. doi: 10.1002/jcc.10128. J Comput Chem. 2002. PMID: 12395429
The goal of the charge model is to produce atomic charges that emulate the HF/6-31G* electrostatic potential (ESP) of a molecule. ...The calculated relative free energies of solvation for a diverse set of monofunctional isosteres were reproduced to within 0.69 kcal/ …
The goal of the charge model is to produce atomic charges that emulate the HF/6-31G* electrostatic potential (ESP) of a molecule. ... …
Integrated strategies for identifying leads that target the NS3 helicase of the hepatitis C virus.
LaPlante SR, Padyana AK, Abeywardane A, Bonneau P, Cartier M, Coulombe R, Jakalian A, Wildeson-Jones J, Li X, Liang S, McKercher G, White P, Zhang Q, Taylor SJ. LaPlante SR, et al. Among authors: jakalian a. J Med Chem. 2014 Mar 13;57(5):2074-90. doi: 10.1021/jm401432c. Epub 2014 Jan 27. J Med Chem. 2014. PMID: 24467709
Conformation-based restrictions and scaffold replacements in the design of hepatitis C virus polymerase inhibitors: discovery of deleobuvir (BI 207127).
LaPlante SR, Bös M, Brochu C, Chabot C, Coulombe R, Gillard JR, Jakalian A, Poirier M, Rancourt J, Stammers T, Thavonekham B, Beaulieu PL, Kukolj G, Tsantrizos YS. LaPlante SR, et al. Among authors: jakalian a. J Med Chem. 2014 Mar 13;57(5):1845-54. doi: 10.1021/jm4011862. Epub 2013 Nov 11. J Med Chem. 2014. PMID: 24159919
Ligand bioactive conformation plays a critical role in the design of drugs that target the hepatitis C virus NS3 protease.
LaPlante SR, Nar H, Lemke CT, Jakalian A, Aubry N, Kawai SH. LaPlante SR, et al. Among authors: jakalian a. J Med Chem. 2014 Mar 13;57(5):1777-89. doi: 10.1021/jm401338c. Epub 2013 Nov 8. J Med Chem. 2014. PMID: 24144444
Enantiomeric atropisomers inhibit HCV polymerase and/or HIV matrix: characterizing hindered bond rotations and target selectivity.
LaPlante SR, Forgione P, Boucher C, Coulombe R, Gillard J, Hucke O, Jakalian A, Joly MA, Kukolj G, Lemke C, McCollum R, Titolo S, Beaulieu PL, Stammers T. LaPlante SR, et al. Among authors: jakalian a. J Med Chem. 2014 Mar 13;57(5):1944-51. doi: 10.1021/jm401202a. Epub 2013 Sep 30. J Med Chem. 2014. PMID: 24024973
Optimization and determination of the absolute configuration of a series of potent inhibitors of human papillomavirus type-11 E1-E2 protein-protein interaction: a combined medicinal chemistry, NMR and computational chemistry approach.
Goudreau N, Cameron DR, Déziel R, Haché B, Jakalian A, Malenfant E, Naud J, Ogilvie WW, O'meara J, White PW, Yoakim C. Goudreau N, et al. Bioorg Med Chem. 2007 Apr 1;15(7):2690-700. doi: 10.1016/j.bmc.2007.01.036. Epub 2007 Jan 24. Bioorg Med Chem. 2007. PMID: 17306550
In addition, we report a combined NMR and computational chemistry approach which allowed the successful determination of the absolute stereochemistry of the active species originating from the initial racemic lead....
In addition, we report a combined NMR and computational chemistry approach which allowed the successful determination of the absolute …
N-Acetamideindolecarboxylic acid allosteric 'finger-loop' inhibitors of the hepatitis C virus NS5B polymerase: discovery and initial optimization studies.
Beaulieu PL, Jolicoeur E, Gillard J, Brochu C, Coulombe R, Dansereau N, Duan J, Garneau M, Jakalian A, Kühn P, Lagacé L, LaPlante S, McKercher G, Perrault S, Poirier M, Poupart MA, Stammers T, Thauvette L, Thavonekham B, Kukolj G. Beaulieu PL, et al. Bioorg Med Chem Lett. 2010 Feb 1;20(3):857-61. doi: 10.1016/j.bmcl.2009.12.101. Epub 2010 Jan 4. Bioorg Med Chem Lett. 2010. PMID: 20074949
Improved replicon cellular activity of non-nucleoside allosteric inhibitors of HCV NS5B polymerase: from benzimidazole to indole scaffolds.
Beaulieu PL, Gillard J, Bykowski D, Brochu C, Dansereau N, Duceppe JS, Haché B, Jakalian A, Lagacé L, LaPlante S, McKercher G, Moreau E, Perreault S, Stammers T, Thauvette L, Warrington J, Kukolj G. Beaulieu PL, et al. Bioorg Med Chem Lett. 2006 Oct 1;16(19):4987-93. doi: 10.1016/j.bmcl.2006.07.074. Bioorg Med Chem Lett. 2006. PMID: 16908138
Benzimidazole-based allosteric inhibitors of the hepatitis C virus (HCV) NS5B polymerase were diversified to a variety of topologically related scaffolds. ...Transposing the indole scaffold into a previously described series of benzimidazole-tryptophan amides genera …
Benzimidazole-based allosteric inhibitors of the hepatitis C virus (HCV) NS5B polymerase were diversified to a variety of topological …
Scaffold hopping in the rational design of novel HIV-1 non-nucleoside reverse transcriptase inhibitors.
O'Meara JA, Jakalian A, LaPlante S, Bonneau PR, Coulombe R, Faucher AM, Guse I, Landry S, Racine J, Simoneau B, Thavonekham B, Yoakim C. O'Meara JA, et al. Bioorg Med Chem Lett. 2007 Jun 15;17(12):3362-6. doi: 10.1016/j.bmcl.2007.03.097. Epub 2007 Apr 5. Bioorg Med Chem Lett. 2007. PMID: 17451954
High-throughput screening hit 1 was identified as a potent, broad-spectrum, non-nucleoside reverse transcriptase inhibitor (NNRTI) of HIV-1 replication. ...
High-throughput screening hit 1 was identified as a potent, broad-spectrum, non-nucleoside reverse transcriptase inhibitor (NNRTI) of …
Discovery of BI 224436, a Noncatalytic Site Integrase Inhibitor (NCINI) of HIV-1.
Fader LD, Malenfant E, Parisien M, Carson R, Bilodeau F, Landry S, Pesant M, Brochu C, Morin S, Chabot C, Halmos T, Bousquet Y, Bailey MD, Kawai SH, Coulombe R, LaPlante S, Jakalian A, Bhardwaj PK, Wernic D, Schroeder P, Amad M, Edwards P, Garneau M, Duan J, Cordingley M, Bethell R, Mason SW, Bös M, Bonneau P, Poupart MA, Faucher AM, Simoneau B, Fenwick C, Yoakim C, Tsantrizos Y. Fader LD, et al. Among authors: jakalian a. ACS Med Chem Lett. 2014 Jan 22;5(4):422-7. doi: 10.1021/ml500002n. eCollection 2014 Apr 10. ACS Med Chem Lett. 2014. PMID: 24900852 Free PMC article.
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