Chemical space is vast. Estimates range from 10180 for compounds with molecular weights less than 500 to 1060 for drug-like structures. Estimates suggest that using the default fragment set, SkelGen is capable of working within a space of 1014 structures. This number is many orders of magnitude larger than 106 compounds that are routinely used in HTS. Therefore|
- using in silico techniques allows exploration of a greater amount of chemical space
- exploring this extra space makes it easier to find novel, patentable structures
- using in silico techniques means we can design lower molecular weight compounds that are needed for further optimisation.