Delicious/tag/cheminformatics: Self-Contained Sequence Representation: Bridging the Gap between Bioinformatics and Cheminformatics - Journal of Chemical Information and Modeling (ACS Publications)

Posted by bmi32 on cheminformatics, clip, clipscientificliterature, fromemail, pubmisc at Wed, 22 Feb 2012 20:16:26 -0000 |

Delicious/tag/cheminformatics: On the (F)utility of Extending the Molfile Format | Depth-First

Posted by bmi32 on cheminformatics at Wed, 22 Feb 2012 20:15:34 -0000 |

Journal of Medicinal Chemistry: Latest Articles (ACS Publications): Dynamic Combinatorial Mass Spectrometry Leads to Inhibitors of a 2-Oxoglutarate-Dependent Nucleic Acid Demethylase

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Journal of Medicinal Chemistry
DOI: 10.1021/jm201417e

Posted by Esther C. Y. Woon, Marina Demetriades, Eleanor A. L. Bagg, WeiShen Aik, Svetlana M. Krylova, Jerome H. Y. Ma, MunChiang Chan, Louise J. Walport, David W. Wegman, Kevin N. Dack, Michael A. McDonough, Sergey N. Krylov and Christopher J. Schofield at Wed, 22 Feb 2012 16:35:40 -0000 |

Delicious/tag/cheminformatics: Chemical blogspace

Posted by kinlawlibrary on chemistry, blog, science, blogs, web2.0, cheminformatics, blogging, aggregator, networking, research at Wed, 22 Feb 2012 16:13:35 -0000 |

Journal of Medicinal Chemistry: Latest Articles (ACS Publications): Melanin-Concentrating Hormone Receptor 1 Antagonists. Synthesis and Structure–Activity Relationships of Novel 3-(Aminomethyl)quinolines

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Journal of Medicinal Chemistry
DOI: 10.1021/jm201596h

Posted by Makoto Kamata, Toshiro Yamashita, Toshihiro Imaeda, Toshio Tanaka, Shinichi Masada, Masahiro Kamaura, Shizuo Kasai, Ryoma Hara, Shigekazu Sasaki, Shiro Takekawa, Asano Asami, Tomoko Kaisho, Nobuhiro Suzuki, Shuntaro Ashina, Hitomi Ogino, Yoshihide Nakano, Yasutaka Nagisa, Koki Kato, Kaneyoshi Kato and Yuji Ishihara at Wed, 22 Feb 2012 13:56:26 -0000 |

Journal of Medicinal Chemistry: Latest Articles (ACS Publications): From the First Selective Non-Peptide AT2 Receptor Agonist to Structurally Related Antagonists

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Journal of Medicinal Chemistry
DOI: 10.1021/jm2015099

Posted by A. M. S. Murugaiah, Xiongyu Wu, Charlotta Wallinder, A. K. Mahalingam, Yiqian Wan, Christian Sköld, Milad Botros, Marie-Odile Guimond, Advait Joshi, Fred Nyberg, Nicole Gallo-Payet, Anders Hallberg and Mathias Alterman at Wed, 22 Feb 2012 13:55:35 -0000 |

Journal of Medicinal Chemistry: Latest Articles (ACS Publications): A Novel Class of Highly Potent Irreversible Hepatitis C Virus NS5B Polymerase Inhibitors

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Journal of Medicinal Chemistry
DOI: 10.1021/jm201322r

Posted by Kevin X. Chen, Charles A. Lesburg, Bancha Vibulbhan, Weiying Yang, Tin-Yau Chan, Srikanth Venkatraman, Francisco Velazquez, Qingbei Zeng, Frank Bennett, Gopinadhan N. Anilkumar, Jose Duca, Yueheng Jiang, Patrick Pinto, Li Wang, Yuhua Huang, Oleg Selyutin, Stephen Gavalas, Haiyan Pu, Sony Agrawal, Boris Feld, Hsueh-Cheng Huang, Cheng Li, Kuo-Chi Cheng, Neng-Yang Shih, Joseph A. Kozlowski, Stuart B. Rosenblum and F. George Njoroge at Wed, 22 Feb 2012 13:54:44 -0000 |

Journal of Medicinal Chemistry: Latest Articles (ACS Publications): Inhibitors of Human Immunodeficiency Virus Type 1 (HIV-1) Attachment 6. Preclinical and Human Pharmacokinetic Profiling of BMS-663749, a Phosphonooxymethyl Prodrug of the HIV-1 Attachment Inhibitor 2-(4-Benzoyl-1-piperazinyl)-1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoethanone (BMS-488043)

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Journal of Medicinal Chemistry
DOI: 10.1021/jm201218m

Posted by John F. Kadow, Yasutsugu Ueda, Nicholas A. Meanwell, Timothy P. Connolly, Tao Wang, Chung-Pin Chen, Kap-Sun Yeung, Juliang Zhu, John A. Bender, Zhong Yang, Dawn Parker, Pin-Fang Lin, Richard J. Colonno, Marina Mathew, Daniel Morgan, Ming Zheng, Caly Chien and Dennis Grasela at Wed, 22 Feb 2012 13:53:55 -0000 |

Journal of Medicinal Chemistry: Latest Articles (ACS Publications): From a Marine Neuropeptide to Antimicrobial Pseudopeptides Containing Aza-β3-Amino Acids: Structure and Activity

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Journal of Medicinal Chemistry
DOI: 10.1021/jm2011595

Posted by Mathieu Laurencin, Baptiste Legrand, Emilie Duval, Joël Henry, Michèle Baudy-Floc’h, Céline Zatylny-Gaudin and Arnaud Bondon at Wed, 22 Feb 2012 13:53:12 -0000 |

Journal of Medicinal Chemistry: Latest Articles (ACS Publications): Inhibition of Galactosyltransferases by a Novel Class of Donor Analogues

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Journal of Medicinal Chemistry
DOI: 10.1021/jm201154p

Posted by Karine Descroix, Thomas Pesnot, Yayoi Yoshimura, Sebastian S. Gehrke, Warren Wakarchuk, Monica M. Palcic and Gerd K. Wagner at Wed, 22 Feb 2012 13:52:22 -0000 |

Journal of Medicinal Chemistry: Latest Articles (ACS Publications): Amine Linked Flavonoid Dimers as Modulators for P-Glycoprotein-Based Multidrug Resistance: Structure–Activity Relationship and Mechanism of Modulation

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Journal of Medicinal Chemistry
DOI: 10.1021/jm201121b

Posted by Kin-Fai Chan, Iris L. K. Wong, Jason W. Y. Kan, Clare S. W. Yan, Larry M. C. Chow and Tak Hang Chan at Wed, 22 Feb 2012 13:51:27 -0000 |

Practical Fragments: Upcoming Webinar on NMR in DD

I wanted to make everyone aware of an upcoming webinar: "You are smarter than you think: Applications of NMR in Hit-to-Lead Discovery". Here are the key learning points:
  • Application of NMR in Fragment Screening using both target and ligand based methods
  • Utilization of NMR Data, e.g. epitope mapping, in Hit to Lead efforts
  • Structure determination of compounds by NMR
What I would love to have from the readers of this blog is suggestions as to what particular topics they feel would be most important to learn about. Obviously, the first two topics are broad and I wanted to give the readers here a chance to help set the specifics that will be discussed. Leave a comment or send me an email directly.



Posted by Dr. Teddy Z on applications, NMR at Wed, 22 Feb 2012 12:55:00 -0000 |

Journal of Medicinal Chemistry: Latest Articles (ACS Publications): Small Peptide Inhibitors of Acetyl-Peptide Hydrolase Having an Uncommon Mechanism of Inhibition and a Stable Bent Conformation

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Journal of Medicinal Chemistry
DOI: 10.1021/jm2013375

Posted by A. Sandomenico, A. Russo, G. Palmieri, P. Bergamo, M. Gogliettino, L. Falcigno and M. Ruvo at Wed, 22 Feb 2012 03:09:49 -0000 |

Journal of Medicinal Chemistry: Latest Articles (ACS Publications): Identification and Structure–Activity Relationships of a Novel Series of Estrogen Receptor Ligands Based on 7-Thiabicyclo[2.2.1]hept-2-ene-7-oxide

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Journal of Medicinal Chemistry
DOI: 10.1021/jm201556r

Posted by Pengcheng Wang, Jian Min, Jerome C. Nwachukwu, Valerie Cavett, Kathryn E. Carlson, Pu Guo, Manghong Zhu, Yangfan Zheng, Chune Dong, John A. Katzenellenbogen, Kendall W. Nettles and Hai-Bing Zhou at Wed, 22 Feb 2012 03:09:11 -0000 |

Journal of Chemical Information and Modeling: Latest Articles (ACS Publications): PDB Ligand Conformational Energies Calculated Quantum-Mechanically

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Journal of Chemical Information and Modeling
DOI: 10.1021/ci200595n

Posted by Markus Sitzmann, Iwona E. Weidlich, Igor V. Filippov, Chenzhong Liao, Megan L. Peach, Wolf-Dietrich Ihlenfeldt, Rajeshri G. Karki, Yulia V. Borodina, Raul E. Cachau and Marc C. Nicklaus at Wed, 22 Feb 2012 03:05:56 -0000 |

Journal of Chemical Information and Modeling: Latest Articles (ACS Publications): The Hydrogen Bond Environments of 1H-Tetrazole and Tetrazolate Rings: The Structural Basis for Tetrazole–Carboxylic Acid Bioisosterism

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Journal of Chemical Information and Modeling
DOI: 10.1021/ci200521k

Posted by Frank H. Allen, Colin R. Groom, John W. Liebeschuetz, David A. Bardwell, Tjelvar S.G. Olsson and Peter A. Wood at Wed, 22 Feb 2012 03:04:59 -0000 |

Delicious/tag/cheminformatics: Chemical drawing programs review

Posted by chorsina on software, chemistry, cheminformatics, drawing, education, science chemistry comparison software, science, Chemistry_Freeware, Chemistry_Free_Software, Chemistry_Drawings at Wed, 22 Feb 2012 00:25:59 +0100 |

Delicious/tag/cheminformatics: Chemical blogspace

Posted by michelgoldstein on chemistry, blog, blog chemistry aggregator, blogs, cheminformatics, computational, science at Sun, 19 Feb 2012 16:47:15 -0000 |