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


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.

Content Type Non OER
Author(s) M.D. Prasanna , Jiri Vondrasek, Alexander Wlodawer, T.N. Bhat
License Copyright 2005 Wiley‐Liss, Inc.
Content Status publish
Date Published April 28, 2005
Content Tags Cheminformatics, Classroom Material, Content type, Publication