Application of InChI to curate, index, and query 3-D structures

Application of InChI to curate, index, and query 3-D structures
Authored by:
M.D. Prasanna
Jiri Vondrasek
Alexander Wlodawer
T.N. Bhat

Abstract

The HIV structural database (HIVSDB) is a comprehensive collection of the structures of HIV protease, both of unliganded enzyme and of its inhibitor complexes. It contains abstracts and crystallographic data such as inhibitor and protein coordinates for 248 data sets, of which only 141 are from the Protein Data Bank (PDB). Efficient annotation, indexing, and querying of the inhibitor data is crucial for their effective use for technological and industrial applications. The application of IUPAC International Chemical Identifier (InChI) to index, curate, and query inhibitor structures HIVSDB is described. Proteins 2005. Published 2005 Wiley‐Liss, Inc.

Information
Content Type Non OER
Uploaded By Andrew Cornell
DOI https://doi.org/10.1002/prot.20469
License Copyright 2005 Wiley‐Liss, Inc.
Content Status publish
Number of Comments No Comments
Date Published April 28, 2005
Content Tags Audience, Bioinformatics, Cheminformatics, Content type, Curricular Material, English, File Type, Graduate, HTML, Language, PDF, Publication, Researcher, Software