… (1.0 kcal/mol/Å 2 for deviations beyond 0.1 Å). Positionally restrained minimization reduced
… molecular flexibility (the total number of exocyclic and macrocyclic rotatable bonds plus one)…

… 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 ring puckers, our models also explain the change in … conformational flexibility
of rings, including endocyclic double … not contain any acyclic rotatable bonds. The lowest-energy …

… is arguably not one set of “best” descriptors that captures all … to the presence of a rotatable
bond, the amide structure and … it offers novel perspectives beyond 2D and 3D descriptors. It is …

… with a large number of rotatable bonds but few conformers. … flexible solutes with an increasing
number of rotatable bonds, … to the free energy change of solution beyond the LEC. This …

… enhance the description of the electronic energy beyond a … One of the causes is the large
rotational flexibility exhibited … sampled from the umbrella sampling capture the wide range of …

… 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 …

… 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 …

… ) 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, …

… , 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. …