Table 2 Synthetic route identification for 919 known drug structures using RTSA-Design and a range of RRT-Repositories
RRT set | RTSA results (structures with at least one route) | Coverage | Average number of routes |
|---|---|---|---|
RRT-0-10 | 917 | 917/919 | 922,449/917 |
RRT-0-100 | 917 | 917/919 | 101,309/917 |
RRT-0-1000 | 917 | 917/919 | 21,255/917 |
RRT-0-10000 | 831 | 831/919 | 3319/831 |
RRT-1-10 | 916 | 916/919 | 24,209/916 |
RRT-1-100 | 905 | 905/919 | 9497/905 |
RRT-1-1000 | 835 | 835/919 | 4076/835 |
RRT-1-10000 | 327 | 327/919 | 423/327 |
RRT-2-10 | 841 | 841/919 | 6620/841 |
RRT-2-100 | 756 | 756/919 | 2344/756 |
RRT-2-1000 | 284 | 284/919 | 455/284 |
RRT-2-10000 | 52 | 52/919 | 53/52 |