Cheminformatics

Cheminformatics uses computational methods and information systems to represent, store, analyze, and retrieve chemical data, especially molecular structures and their properties.

SMILES: A line notation that encodes a molecule’s structure as a string of text. SMILES turns molecular graphs into compact strings that cheminformatics tools can store and search.
Molecular structure: The arrangement of atoms and bonds that defines a molecule’s connectivity and geometry. Chemical data systems encode molecular structures as their central object.
Virtual screening: The computational evaluation of chemical libraries to identify compounds likely to meet specified criteria. It narrows large compound collections before costly laboratory testing.
Computational chemistry: The use of mathematical models and computer simulations to study chemical systems and predict their behavior. It emphasizes physical and quantum-chemical calculations, while cheminformatics emphasizes chemical data and information.
InChI: A standardized textual identifier that encodes a chemical substance’s structure and selected attributes. InChI provides a normalized identifier for matching records across chemical databases.
Chemical nomenclature: Rules and conventions for naming chemical substances systematically. Names provide human-readable identifiers alongside machine-oriented structure representations.
Quantitative structure–activity relationship: A model relating chemical structure descriptors to measured biological or physicochemical activity. QSAR uses encoded structures to predict properties from known compounds.
Chemical information: Recorded knowledge about chemical substances, reactions, properties, and literature. Cheminformatics is a computational approach to organizing and analyzing this broader information domain.
Molecular graph: A graph representation of a molecule in which atoms are vertices and bonds are edges. Graph algorithms operate on this basic representation of molecular connectivity.
Chemical identifier: A label or code used to distinguish a chemical substance or molecular structure. Identifiers let software connect records that describe the same substance.

Linked from 1 page

Computer-aided drug designNarrower topic: Its molecular representations and datasets underpin many design workflows.