Depth-First: Tag axialchirality

Extending InChI Stereochemistry

Rich Apodaca — Wed, 09 Jul 2008 10:18:00 +0000

As covered by Reuters and many other wire services, ArtusLabs and Boston University's CMLD have teamed up to extend InChI's stereochemistry support:

DURHAM, N.C.--(Business Wire)-- ArtusLabs, Inc., a leading provider of life science software tools and data management solutions, has entered into a partnership with Boston University's Center for Chemical Methodology and Library Development (CMLD) to develop a way to standardize and expand the way in which stereochemistry, and ultimately a three-dimensional structures, are represented in the International Chemical Identifier (InChI(TM)).

With the increasing use of molecules containing axial chirality , planar chirality and other forms of non-tetrahedral stereogenicity in chemistry, the move by ArtusLabs and CMLD could be significant.

Put simply, the ability of cheminformatics to represent certain kinds of compounds has fallen way behind the ability of chemistry to make them. While molecules once considered mere oddities 30 years ago continue to pour into corporate compound collections, laboratory notebooks, and product catalogs, cheminformatics has been stuck with a form of molecular representation that hasn't changed significantly in several decades.

InChI isn't alone. All three of the most widely-used molecular representation systems now in use (Molfile, SMILES, and CML) suffer from fundamental limitations in representing axial chirality, planar chirality, and multicenter bonding.

The kind of work being undertaken by ArtusLabs and CMLD is essential if cheminformatics is to continue to keep pace with new developments in chemistry.

How Would Your Cheminformatics Tool Do This?

Rich Apodaca — Mon, 18 Feb 2008 10:03:00 +0000

Source: Lunazzi, Mancinelli, and Mazzanti J. Org. Chem.

How Would Your Cheminformatics Tool Do This?

Rich Apodaca — Tue, 05 Feb 2008 11:15:00 +0000

Source: Hughes, Prieto-Davo, Jensen, and Fenical Org. Lett.

How Would Your Cheminformatics Tool Do This?

Rich Apodaca — Fri, 18 Jan 2008 09:32:00 +0000

Reference: Ishikawa, Shimasaki, Skashi, and Toyota Organic Letters

How Would Your Cheminformatics Tool Do This?

Rich Apodaca — Mon, 17 Dec 2007 10:00:00 +0000

Reference: Lyubimov, Tyutyunov, Kalinin, Said-Galiev, Khokhlov, Petrovskii, and Davankov - Tetrahedron Lett.

How Would Your Cheminformatics Tool Do This?

Rich Apodaca — Fri, 23 Nov 2007 09:44:00 +0000

Reference: Li, Wang, Yang, and Kitanaka, J. Nat. Prod.

How Would Your Cheminformatics Tool Do This?

Rich Apodaca — Thu, 08 Nov 2007 08:51:00 +0000

Reference: Shi, Ma, and Gao, J. Org. Chem.

How Would Your Cheminformatics Tool Do This?

Rich Apodaca — Mon, 05 Nov 2007 08:27:00 +0000

Reference: Dai, Liu, Zhou, and Nagle J. Nat. Prod.

Can Your Cheminformatics Tool Do This?

Rich Apodaca — Tue, 02 Oct 2007 10:10:00 +0000

Can Your Cheminformatics Tool Do This?

Rich Apodaca — Wed, 13 Jun 2007 08:36:00 +0000