Molecular informatics

Molecular informatics is an integrative field of science that examines "chemical and biological data on both the molecular and systemic level."

Molecular informatics is somewhat related to pharmacoinformatics in so much as it's used often in the field of drug design and discovery for "lead compound identification, drug target identification, and hit-to-lead optimization." Other applications include protein-ligand and protein-protein docking as well as biomolecular design.

History

The field of molecular informatics arguably grew out of molecular modeling, a tool of chemoinformatics that uses theoretical methods and computational techniques to replicate the behavior of molecules, often as a three-dimensional representation. Gradually, the fields of biology, chemistry, and informatics began to integrate, as the editors of the journal Molecular Informatics noted in a 2012 editorial:

"Later on, when the few protein structures available could be analysed with the first graphical molecular modelling packages, the automated docking of ligands into the binding cavities of proteins offered a means to generate hypotheses of protein-ligand interactions at the atomic level. These were exciting times for some of the chemists and biologists that envisaged the wealth of opportunities that integrating informatics into those traditional disciplines could offer for gaining a deeper understanding, but also widening the scope, of how small molecules interact with macromolecules."

As informatics and molecular modeling began playing a more important role in chemical and biological research, the fields of bioinformatics and chemoinformatics emerged, with the concept of molecular informatics in turn forming around them.