Hosted and presented by the Collaborative Drug Discovery (CDD) Vault
Watch our webinar featuring Dr. Chris Jakober (Johns Hopkins), Leah McEwen (Cornell), and Dr. Alex Clark (CDD) to hear about our work toward new data structures for capturing chemical mixtures in a machine-readable format, as well as the potential impact this will have on all industries that intersect with chemistry.
The Webinar and related materials can be found at:
IUPAC Standards Online is a database built from IUPAC’s (The International Union of Pure and Applied Chemistry) standards and recommendations, which are extracted from the journal Pure and Applied Chemistry (PAC).
The International Union of Pure and Applied Chemistry (IUPAC) is the organization responsible for setting the standards in chemistry that are internationally binding for scientists in industry and academia, patent lawyers, toxicologists, environmental scientists, legislation, etc. “Standards” are definitions of terms, standard values, procedures, rules for naming compounds and materials, names and properties of elements in the periodic table, and many more.
The database will be the only product that provides for the quick and easy search and retrieval of IUPAC’s standards and recommendations which until now have remained unsorted within the huge Pure and Applied Chemistry archive.
Nomenclature and Terminology
Theoretical & Computational Chemistry
Project for Cheminformatics Fall 2012. Part 2/2. Presentation on encodings, SMILES and InChI.
This presentation is a part of Google Tech Talks which was added to the GoogleTalksArchive on August 22, 2006. The original presentation date took place on November 2, 2006.
ABSTRACT (Imported From YouTube Source)
The central token of information in Chemistry is a chemical substance, an entity that can often be represented as a well-defined chemical structure. With InChI we have a means of representing this entity as a unique string of characters, which is otherwise represented by various of 2-D and 3-D chemical drawings, ‘connection tables’ and synonyms. InChI therefore represents a discrete physical entity, to which is associated as array of chemical properties and data. NIST has long been involved in disseminating chemical reference data associated with such discrete substances. A InChI is therefore the key index to this data. Many other types of data and information are also naturally tied to it, including biological information, commercial availability, toxicity, drug effectiveness and so forth. Because of the diversity of properties and interactions of a chemical substance, effective location of chemical information generally requires further qualifiers, which may be represented coarsely as a key word, but more precisely using a controlled vocabulary. There are no simple separations between information sought by difference disciplines and for different objectives. However, reference data may be organized according the disciplines most directly involved in making the measurements: -isolated substance – mass, infrared, NMR, spectra; physical properties -substance in the context of others – solubility, affinity, .. -properties of a mixture containing the substance The desired data can be a number, vector or image, usually associated with dimensions and links to source information. In some cases, this information is typically converted to a curve or diagram for use by an expert and may be further processed by specialized software. In other cases, a single numerical values is the target. Also, some complexities of structure that must be dealt with in practical search is represented in InChI, but must be decoded for use in searching.
This presentation was given during the 2017 IUPAC General Assembly on July 13, 2017 in Sao Paulo Brazil.
This presentation was given on august 25, 2011 by Steve Heller during the 5th meeting on U.S. Government Chemical Databases and Open Chemistry, which was held in Frederick MD.
This presentation was given June of 2014 at the 10th International Conference on Chemical Structures, which was held in Noordwijkerhout, the Netherlands. https://www.discngine.com/events/2014/5/14/10th-international-conference-on-chemical-structures-iccs