… group counts, N SG , to count the number of rotatable bonds … proposed descriptor, ring
flexibility, may not fully capture the … the applicability of the model beyond 300 K to more general …

… number of rotatable bonds, which suggests that flexibility may … acceptor count increases,
but not so much the donor count. … search for 3D-based descriptors arising from ‘conformational …

… descriptors … rotatable bonds place 1 into chemical space far beyond the rule of 5. As the
calculated properties of 1 are representative for reported VHL based PROTACs that have flexible…

… , and high number of rotatable bonds typical for bRo5 drugs. … and 24 replicates of highly
flexible molecules also showed a strong … compartment to reduce lysosomal and cellular trapping. …

… and transition-metal catalysts, extending beyond the scope of common GNN benchmarks …
capture their properties. Hence, we only retain molecules with more than 5 rotatable bonds. …

… beyond the training set (R 2 Test < 0), while the 3D single-… of the catalysts: the average
number of rotatable bonds for … that the 3D multiconformer model is able to capture relevant …

… This parameter captures the ability of a compound to achieve … flexible but tended to have
poor absorption due to extreme AB-MPS scores (driven by their high rotatable bond counts as …

… ) flexibility index that counts the number of conformers with an … molecular descriptors,
which considers rotatable bonds, 2D … of rotatable bonds, 2D topology, and 3D conformation, …

… neural networks (MPNNs) to capture local and global graph … the graph size and number of
rotatable bonds, thus hindering … Use of 3d properties to characterize beyond rule-of-5 property …

… for cyclic compounds than the number of rotatable bonds [9]. … model with ΔG I and the flexibility
descriptor PHI (Eq. 1) log P … to find the states that best capture the dynamics of the system …