Table 2. . Target set, compound and activity cliff statistics.
| Number of target sets | MMP | RMMP |
|---|---|---|
| Total | 915 | 915 |
| Statistically relevant intraset potency variations | 525 | 525 |
| ≥100 (R)MMPs | 257 | 199 |
| ≥1 inactive PubChem CPDs | 93 | 73 |
| With isd(R)MMP-cliffs | 21 | 8 |
| Number of CPDs (unique) | ||
| ACRP_CPDs | 9504 | 8898 |
| Inactive CPDs | 479,774 | 446,367 |
| Number of ACs (target-based) | ||
| sd(R)MMP-cliffs | 13,546 | 7995 |
| isd(R)MMP-cliffs | 340 | 145 |
Reported are qualifying target sets and compounds from which sd(R)MMP- and isd(R)MMP-cliffs were extracted. Statistics are provided for MMPs and RMMPs.
AC: Activity cliff; ACRP_CPDs: Compounds with activity cliff-relevant potency; CPD: Compound; isd(R)MMP-cliff: Target set-dependent RMMP- or MMP-cliff involving an inactive analog; MMP: Matched molecular pair; (R)MMP: (Retrosynthetic) MMP; sd(R)MMP-cliff: Target set-dependent RMMP- or MMP-cliff.