ABSTRACT
Complexity? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .309 10.4 Summary . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .310 References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .310
A vital goal in drug discovery is identifying novel compounds that can serve as a starting point in drugdiscovery. It is estimated that there are 1060−10100 [1,2] potential chemical compounds that each have a molecular weight of less than 500Da. By
comparison, PubChem, the largest database of known chemicals, has a littlemore than 19 million compounds to date [3], covering only a very small percentage of potential chemical space. Even combinatorial libraries, which can range in size up to billions of compounds, do not begin to fully sample the range of all possible compounds. As the full compound space is too vast to search comprehensively, strategies have to be employed to search this space efficiently for the discovery of novel lead drug compounds.
