Diversity in Medicinal Chemistry Space

The chemical universe containing organic molecules within a reasonable molecular weight is vast and largely unexplored. Estimations of possible numbers of unique molecules range from 10 13 to 101 80. These numbers have to be compared with the few tens of millions of compounds currently known. Design of libraries that populate the medicinally relevant chemical subspace and tools that help to maximise the chance of identifying leads are necessary. This review describes various molecular representations that lead to the definition of chemical space, drug space or activity space. Strategies for compound selection in such spaces are discussed, as well as potential sources of diversity that could be used to explore the medicinal space in quest of new drugs.