Quantum Isostere Database

Devereux, M Popelier, P.LA., and McLay, l.M. (2009) Quantum Isostere Database a web-based tool using quantum chemical topology to predict bioisosteric replacements for drug design. Journal of Chemical Information and Modeling, 49, 1497-1513. 

Topological atoms have been used in the construction of the Quantum Isostere Database (QID) [19]. In QCT, the atomic properties are additive, which means that they can be combined to build functional groups or any meaningful fragment. It has been demonstrated that electronic and geometric properties of these atoms can be used to define intuitive descriptors such as shape, conformation, hydrogen bond... 

---