Table 1 Constraints used in PKS Enumerator. User inputs for generating V1M library were also provided
From: Cheminformatics-based enumeration and analysis of large libraries of macrolide scaffolds
Building rules | V1M inputs | Parameter IDs |
|---|---|---|
Range of CSMs in each macrocycle | ||
Minimum | 12 | 1 |
Maximum | 16 | 2 |
Range of RSMs in each macrocycle | ||
Minimum | 0 | 3 |
Maximum | 0 | 4 |
Range of total structural motifs in each macrocycle | ||
Minimum | 12 | 5 |
Maximum | 12 | 6 |
Prioritize “common” or “rare” category | CM | 7 |
Number of permutations to skip | 100,000 | 8 |
Library size | 1,000,000 | 9 |
Addition of an ester | Yes | 10 |
Repetition of each CSM and RSM | (varies) Fig. 5 | 11 |