Pesquisa | BVS Integralidade em Saúde

1.

Prediction of Human Clearance Using In Silico Models with Reduced Bias.

Lombardo, Franco; Bentzien, Jörg; Berellini, Giuliano; Muegge, Ingo.

Mol Pharm ; 21(3): 1192-1203, 2024 Mar 04.

Artigo em Inglês | MEDLINE | ID: mdl-38285644

2.

In Silico Positional Analogue Scanning with Amber GPU-TI.

Hu, Yuan; Muegge, Ingo.

J Chem Inf Model ; 62(18): 4448-4459, 2022 09 26.

Artigo em Inglês | MEDLINE | ID: mdl-36053294

3.

Holistic drug design for multiparameter optimization in modern small molecule drug discovery.

Pennington, Lewis D; Muegge, Ingo.

Bioorg Med Chem Lett ; 41: 128003, 2021 06 01.

Artigo em Inglês | MEDLINE | ID: mdl-33798703

4.

Structural studies unravel the active conformation of apo RORÎ³t nuclear receptor and a common inverse agonism of two diverse classes of RORÎ³t inhibitors.

Li, Xiang; Anderson, Marie; Collin, Delphine; Muegge, Ingo; Wan, John; Brennan, Debra; Kugler, Stanley; Terenzio, Donna; Kennedy, Charles; Lin, Siqi; Labadia, Mark E; Cook, Brian; Hughes, Robert; Farrow, Neil A.

J Biol Chem ; 292(28): 11618-11630, 2017 07 14.

Artigo em Inglês | MEDLINE | ID: mdl-28546429

5.

Kinase Crystal Miner: A Powerful Approach to Repurposing 3D Hinge Binding Fragments and Its Application to Finding Novel Bruton Tyrosine Kinase Inhibitors.

Mukherjee, Prasenjit; Bentzien, Jörg; Bosanac, Todd; Mao, Wang; Burke, Michael; Muegge, Ingo.

J Chem Inf Model ; 57(9): 2152-2160, 2017 09 25.

Artigo em Inglês | MEDLINE | ID: mdl-28792217

6.

Computer-aided drug design at Boehringer Ingelheim.

Muegge, Ingo; Bergner, Andreas; Kriegl, Jan M.

J Comput Aided Mol Des ; 31(3): 275-285, 2017 03.

Artigo em Inglês | MEDLINE | ID: mdl-27650777

7.

3D virtual screening of large combinatorial spaces.

Muegge, Ingo; Zhang, Qiang.

Methods ; 71: 14-20, 2015 Jan.

Artigo em Inglês | MEDLINE | ID: mdl-24993648

8.

Discovery of 1,3-dihydro-2,1,3-benzothiadiazole 2,2-dioxide analogs as new RORC modulators.

Muegge, Ingo; Collin, Delphine; Cook, Brian; Hill-Drzewi, Melissa; Horan, Josh; Kugler, Stanley; Labadia, Mark; Li, Xiang; Smith, Lana; Zhang, Yunlong.

Bioorg Med Chem Lett ; 25(9): 1892-5, 2015 May 01.

Artigo em Inglês | MEDLINE | ID: mdl-25840886

9.

Deconstruction of sulfonamide inhibitors of the urotensin receptor (UT) and design and synthesis of benzylamine and benzylsulfone antagonists.

Taylor, Steven J; Soleymanzadeh, Fariba; Muegge, Ingo; Akiba, Isamu; Taki, Naoyuki; Ueda, Saisoku; Mainolfi, Elizabeth; Eldrup, Anne B.

Bioorg Med Chem Lett ; 23(7): 2177-80, 2013 Apr 01.

Artigo em Inglês | MEDLINE | ID: mdl-23453841

10.

Recent Advances in Alchemical Binding Free Energy Calculations for Drug Discovery.

Muegge, Ingo; Hu, Yuan.

ACS Med Chem Lett ; 14(3): 244-250, 2023 Mar 09.

Artigo em Inglês | MEDLINE | ID: mdl-36923913

11.

CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding.

Ackloo, Suzanne; Al-Awar, Rima; Amaro, Rommie E; Arrowsmith, Cheryl H; Azevedo, Hatylas; Batey, Robert A; Bengio, Yoshua; Betz, Ulrich A K; Bologa, Cristian G; Chodera, John D; Cornell, Wendy D; Dunham, Ian; Ecker, Gerhard F; Edfeldt, Kristina; Edwards, Aled M; Gilson, Michael K; Gordijo, Claudia R; Hessler, Gerhard; Hillisch, Alexander; Hogner, Anders; Irwin, John J; Jansen, Johanna M; Kuhn, Daniel; Leach, Andrew R; Lee, Alpha A; Lessel, Uta; Morgan, Maxwell R; Moult, John; Muegge, Ingo; Oprea, Tudor I; Perry, Benjamin G; Riley, Patrick; Rousseaux, Sophie A L; Saikatendu, Kumar Singh; Santhakumar, Vijayaratnam; Schapira, Matthieu; Scholten, Cora; Todd, Matthew H; Vedadi, Masoud; Volkamer, Andrea; Willson, Timothy M.

Nat Rev Chem ; 6(4): 287-295, 2022 Apr.

Artigo em Inglês | MEDLINE | ID: mdl-35783295

12.

DemQSAR: predicting human volume of distribution and clearance of drugs.

Demir-Kavuk, Ozgur; Bentzien, Jörg; Muegge, Ingo; Knapp, Ernst-Walter.

J Comput Aided Mol Des ; 25(12): 1121-33, 2011 Dec.

Artigo em Inglês | MEDLINE | ID: mdl-22101402

13.

In Silico Models of Human PK Parameters. Prediction of Volume of Distribution Using an Extensive Data Set and a Reduced Number of Parameters.

Lombardo, Franco; Bentzien, Jörg; Berellini, Giuliano; Muegge, Ingo.

J Pharm Sci ; 110(1): 500-509, 2021 01.

Artigo em Inglês | MEDLINE | ID: mdl-32891631

14.

Indole Inhibitors of MMP-13 for Arthritic Disorders.

Taylor, Steven J; Abeywardane, Asitha; Liang, Shuang; Xiong, Zhaoming; Proudfoot, John R; Farmer, Bennett Sandy; Gao, Donghong A; Heim-Riether, Alexander; Smith-Keenan, Lana Louise; Muegge, Ingo; Yu, Yang; Zhang, Qiang; Souza, Donald; Panzenbeck, Mark; Goldberg, Daniel; Hill-Drzewi, Melissa; Margarit, Mariana; Collins, Brandon; Li, John Xiang; Zuvela-Jelaska, Ljiljana; Li, Jun; Farrow, Neil A.

ACS Omega ; 6(29): 18635-18650, 2021 Jul 27.

Artigo em Inglês | MEDLINE | ID: mdl-34337203

15.

Rapid synthesis of an array of trisubstituted urea-based soluble epoxide hydrolase inhibitors facilitated by a novel solid-phase method.

Kowalski, Jennifer A; Swinamer, Alan D; Muegge, Ingo; Eldrup, Anne B; Kukulka, Alison; Cywin, Charles L; De Lombaert, Stéphane.

Bioorg Med Chem Lett ; 20(12): 3703-7, 2010 Jun 15.

Artigo em Inglês | MEDLINE | ID: mdl-20472432

16.

Positional Analogue Scanning: An Effective Strategy for Multiparameter Optimization in Drug Design.

Pennington, Lewis D; Aquila, Brian M; Choi, Younggi; Valiulin, Roman A; Muegge, Ingo.

J Med Chem ; 63(17): 8956-8976, 2020 09 10.

Artigo em Inglês | MEDLINE | ID: mdl-32330036

17.

Design and synthesis of substituted nicotinamides as inhibitors of soluble epoxide hydrolase.

Taylor, Steven J; Soleymanzadeh, Fariba; Eldrup, Anne B; Farrow, Neil A; Muegge, Ingo; Kukulka, Alison; Kabcenell, Alisa K; De Lombaert, Stephane.

Bioorg Med Chem Lett ; 19(20): 5864-8, 2009 Oct 15.

Artigo em Inglês | MEDLINE | ID: mdl-19758802

18.

Synergies of virtual screening approaches.

Muegge, Ingo.

Mini Rev Med Chem ; 8(9): 927-33, 2008 Aug.

Artigo em Inglês | MEDLINE | ID: mdl-18691150

19.

How do we further enhance 2D fingerprint similarity searching for novel drug discovery?

Muegge, Ingo; Hu, Yuan.

Expert Opin Drug Discov ; 17(11): 1173-1176, 2022 11.

Artigo em Inglês | MEDLINE | ID: mdl-36150044

20.

PMF scoring revisited.