Journal ArticleDOI
ChemSpider:: An Online Chemical Information Resource
TLDR
ChemSpider is a free, online chemical database offering access to physical and chemical properties, molecular structure, spectral data, synthetic methods, safety information, and nomenclature for almost 25 million unique chemical compounds sourced and linked to almost 400 separate data sources on the Web.Abstract:
ChemSpider is a free, online chemical database offering access to physical and chemical properties, molecular structure, spectral data, synthetic methods, safety information, and nomenclature for almost 25 million unique chemical compounds sourced and linked to almost 400 separate data sources on the Web. ChemSpider is quickly becoming the primary chemistry Internet portal and it can be very useful for both chemical teaching and research.read more
Citations
More filters
Journal ArticleDOI
The Cambridge Structural Database
TL;DR: The creation, maintenance, information content and availability of the Cambridge Structural Database (CSD), the world’s repository of small molecule crystal structures, are described.
Journal ArticleDOI
TCMSP: a database of systems pharmacology for drug discovery from herbal medicines.
Jinlong Ru,Peng Li,Wang Jinan,Wei Zhou,Bohui Li,Chao Huang,Pidong Li,Zihu Guo,Weiyang Tao,Yinfeng Yang,Xue Xu,Yan Li,Yonghua Wang,Ling Yang +13 more
TL;DR: The particular strengths of TCMSP are the composition of the large number of herbal entries, and the ability to identify drug-target networks and drug-disease networks, which will help revealing the mechanisms of action of Chinese herbs, uncovering the nature ofTCM theory and developing new herb-oriented drugs.
Journal ArticleDOI
Molecular Docking and Structure-Based Drug Design Strategies
TL;DR: The purpose of this review is to examine current molecular docking strategies used in drug discovery and medicinal chemistry, exploring the advances in the field and the role played by the integration of structure- and ligand-based methods.
Journal ArticleDOI
The IUPHAR/BPS Guide to PHARMACOLOGY: an expert-driven knowledgebase of drug targets and their ligands
Adam J. Pawson,Joanna L. Sharman,Helen E. Benson,Elena Faccenda,Stephen P.H. Alexander,Peter Buneman,Anthony P. Davenport,John C. McGrath,John A. Peters,Christopher Southan,Michael Spedding,Wenyuan Yu,Anthony J. Harmar,Nc-Iuphar +13 more
TL;DR: The International Union of Basic and Clinical Pharmacology/British Pharmacological Society (IUPHAR/BPS) Guide to PHARMACOLOGY is a new open access resource providing pharmacological, chemical, genetic, functional and pathophysiological data on the targets of approved and experimental drugs.
Journal ArticleDOI
Minimum Information about a Biosynthetic Gene cluster.
Marnix H. Medema,Marnix H. Medema,Renzo Kottmann,Pelin Yilmaz,Matthew Cummings,John B. Biggins,Kai Blin,Irene de Bruijn,Yit-Heng Chooi,Yit-Heng Chooi,Jan Claesen,R. Cameron Coates,Pablo Cruz-Morales,Srikanth Duddela,Stephanie Düsterhus,Daniel J. Edwards,David P. Fewer,Neha Garg,Christoph Geiger,Juan Pablo Gomez-Escribano,Anja Greule,Michalis Hadjithomas,Anthony S. Haines,Eric J. N. Helfrich,Matthew L. Hillwig,Keishi Ishida,Adam C. Jones,Carla S. Jones,Katrin Jungmann,Carsten Kegler,Hyun Uk Kim,Hyun Uk Kim,Peter Kötter,Daniel Krug,Joleen Masschelein,Alexey V. Melnik,Simone M. Mantovani,Emily A. Monroe,Marcus A. Moore,Nathan A. Moss,Hans-Wilhelm Nützmann,Guohui Pan,Amrita Pati,Daniel Petras,F. Jerry Reen,Federico Rosconi,Zhe Rui,Zhenhua Tian,Nicholas J. Tobias,Yuta Tsunematsu,Yuta Tsunematsu,Philipp Wiemann,Elizabeth E. Wyckoff,Xiaohui Yan,Grace Yim,Fengan Yu,Yunchang Xie,Bertrand Aigle,Alexander Kristian Apel,Carl J. Balibar,Emily P. Balskus,Francisco Barona-Gómez,Andreas Bechthold,Helge B. Bode,Rainer Borriss,Sean F. Brady,Axel A. Brakhage,Patrick Caffrey,Yi-Qiang Cheng,Jon Clardy,Russell J. Cox,Russell J. Cox,René De Mot,Stefano Donadio,Mohamed S. Donia,Wilfred A. van der Donk,Wilfred A. van der Donk,Pieter C. Dorrestein,Sean Doyle,Arnold J. M. Driessen,Monika Ehling-Schulz,K. D. Entian,Michael A. Fischbach,Lena Gerwick,William H. Gerwick,Harald Gross,Bertolt Gust,Christian Hertweck,Christian Hertweck,Monica Höfte,Susan E. Jensen,Jianhua Ju,Leonard Katz,Leonard Kaysser,Jonathan L. Klassen,Nancy P. Keller,Jan Kormanec,Oscar P. Kuipers,Tomohisa Kuzuyama,Nikos C. Kyrpides,Nikos C. Kyrpides,Hyung Jin Kwon,Sylvie Lautru,Rob Lavigne,Chia Y. Lee,Bai Linquan,Xinyu Liu,Wen Liu,Andriy Luzhetskyy,Taifo Mahmud,Yvonne Mast,Carmen Méndez,Mikko Metsä-Ketelä,Jason Micklefield,Douglas A. Mitchell,Bradley S. Moore,Leonilde M. Moreira,Rolf Müller,Brett A. Neilan,Markus Nett,Jens Nielsen,Jens Nielsen,Fergal O'Gara,Fergal O'Gara,Hideaki Oikawa,Anne Osbourn,Marcia S. Osburne,Bohdan Ostash,Shelley M. Payne,Jean-Luc Pernodet,Miroslav Petricek,Jörn Piel,Olivier Ploux,Jos M. Raaijmakers,José A. Salas,Esther K. Schmitt,Barry Scott,Ryan F. Seipke,Ben Shen,David H. Sherman,Kaarina Sivonen,Michael J. Smanski,Margherita Sosio,Evi Stegmann,Roderich D. Süssmuth,Kapil Tahlan,Christopher M. Thomas,Yi Tang,Andrew W. Truman,Muriel Viaud,Jonathan D. Walton,Christopher T. Walsh,Tilmann Weber,Gilles P. van Wezel,Barrie Wilkinson,Joanne M. Willey,Wolfgang Wohlleben,Gerard D. Wright,Nadine Ziemert,Changsheng Zhang,Sergey B. Zotchev,Rainer Breitling,Eriko Takano,Frank Oliver Glöckner,Frank Oliver Glöckner +164 more
TL;DR: This work proposes the Minimum Information about a Biosynthetic Gene cluster (MIBiG) data standard, to facilitate consistent and systematic deposition and retrieval of data on biosynthetic gene clusters.
References
More filters
Journal ArticleDOI
The Story Of Stuff
TL;DR: The Story of Stuff as mentioned in this paper is the story of stuff from an article that appeared on the front page of last Monday's (May 11) New York Times, with the headline "The Story Of Stuff".
Journal ArticleDOI
Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining
Kristina Hettne,Kristina Hettne,Antony J. Williams,Erik M. van Mulligen,Jos C. S. Kleinjans,Valery Tkachenko,Jan A. Kors +6 more
TL;DR: The ChemSpider dictionary achieved the best precision but the Chemlist dictionary had a higher recall and the best F-score; rule-based filtering and disambiguation is necessary to achieve a high precision for both the automatically generated and the manually curated dictionary.
Journal ArticleDOI
A Scientific Milestone
TL;DR: It took CAS only nine months to register the last 10 million substances, and in those nine months, CAS has registered at least 25 unique substances per minute.