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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