Unique identifiers for small molecules enable rigorous labeling of their atoms.

ABSTRACT: Rigorous characterization of small organic molecules in terms of their structural and biological properties is vital to biomedical research. The three-dimensional structure of a molecule, its 'photo ID', is inefficient for searching and matching tasks. Instead, identifiers play a key role in accessing compound data. Unique and reproducible molecule and atom identifiers are required to ensure the correct cross-referencing of properties associated with compounds archived in databases. The best approach to this requirement is the International Chemical Identifier (InChI). However, the current implementation of InChI fails to provide a complete standard for atom nomenclature, and incorrect use of the InChI standard has resulted in the proliferation of non-unique identifiers. We propose a metho

SUBMITTER: Dashti H 

PROVIDER: S-EPMC5441290 | biostudies-literature | 2017 May

REPOSITORIES: biostudies-literature