Chemists have long been intrigued by the molecular basis of isomerism. Indeed, much of the powerful paradigm of structure based upon the molecular graph was first invented to explain isomerism, including the classifications used in modern stereochemistry. Thus, constitutional isomers describe pairs of isomeric molecular structures possessing non-homeomorphic molecular graphs, while the classica...

Docking is a computational technique that places a small molecule (ligand) in the binding site of its macromolecular target (receptor) and estimates its binding affinity. This review addresses methodological developments that have occurred in the docking field in 2009, with a particular focus on the more difficult, and sometimes controversial, aspects of this promising computational discipline....

Stereoisomers have the same molecular formula and the same atom connectivity and their existence can be related to the presence of different three-dimensional (3D) arrangements. Stereoisomerism is of great importance in many different fields since the molecular properties and biological effects of the stereoisomers are often significantly different. Most drugs for example, are often composed of...

A noncylindrical cycloarylene was designed with [4]helicene as an arylene panel and assembled by R/S-biaryl linkages. By determining the molecular structures of four stereoisomers (3 diastereomers 1 enantiomer pair), we found that structural mathematics congeners can be best described R/S-configurations biaryls not orientations. Comparisons structurally relevant cycloarylenes deepened our under...