BioPAX (Biological Pathway Exchange) is a standard language to represent biological pathways at the molecular and cellular level. Its major use is to facilitate the exchange of pathway data (http://www.biopax.org). Pathway data captures our understanding of biological processes, but its rapid growth necessitates development of databases and computational tools to aid interpretation. However, the current fragmentation of pathway information across many databases with incompatible formats presents barriers to its effective use. BioPAX solves this problem by making pathway data substantially easier to collect, index, interpret and share. BioPAX can represent metabolic and signaling pathways, molecular and genetic interactions and gene regulation networks. BioPAX was created through a community process. Through BioPAX, millions of interactions organized into thousands of pathways across many organisms, from a growing number of sources, are available. Thus, large amounts of pathway data are available in a computable form to support visualization, analysis and biological discovery.
During our studies of Se-Se interactions in selenides, it was observed that halogen atoms X of C-X bonds were engaged in both a "head-on" and a "side-on" fashion to Se atoms. To understand such interactions, we have analyzed the crystallographic environment around halogen centers and find that, in general, "electrophiles" tend to approach halogens of C-X (X = Cl, Br, I) at an angle of ~100°and nucleophiles at ~165°and that C-X-X-C type interactions fall into two groups, one forming an "electrophile-nucleophile pairing" interaction and the other forming no such pairing. These interactions are interpreted in terms of HOMO and LUMO frontier orbitals centered on the halogens and the approaching atoms. Such "electrophile-nucleophile pairing" interactions are quite general for several systems like sulfides and selenides and no doubt are important in the interaction of small molecules containing halogens since halogen atoms often are in a situation to make short contact with a variety of other atoms, owing to their exposed positions in many molecules.
The Blue Obelisk Movement () is the name used by a diverse
Internet group promoting reusable chemistry via open source software
development, consistent and complimentary chemoinformatics research,
open data, and open standards. We outline recent examples of cooperation
in the Blue Obelisk group: a shared dictionary of algorithms
and implementations in chemoinformatics algorithms drawing from our
various software projects; a shared repository of chemoinformatics
data including elemental properties, atomic radii, isotopes, atom
typing rules, and so forth; and Web services for the platform-independent
use of chemoinformatics programs.
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