The concept of molecular similarity is central to many applications in chemoinformatics and medicinal chemistry. While similarity is an intrinsically subjective concept, we attempt to quantify it by comparing molecular representations.
A series of papers by Martin D. Burke and colleagues culminating in their most recent report (Li et al. Science 347, 1221-1226, 2015) describing automated synthesis of complex compounds from natural origins is impressive and the synthesis technology is expected to make a strong impact on pharmaceutical R&D.
Computational medicinal chemistry is a wide field covering many different methods including mainstays in the computational chemistry scene such as (3D-)QSAR or ligand docking as well as more recent or new developments including, among others, ADMET models, SAR visualization techniques, or multi-parameter optimization methods. In addition, compound data mining is increasingly being recognized as a valuable source of information for medicinal chemistry projects.