… ”—specific subsets that capture relevant properties of the … in the feature table is beyond
the scope of this work, and … density [47]; RBC is the rotatable bond count [48]; and DRP is a …

… RDKit/mETKDG, CORINA, CSD Conformer Generator, and SDEGen (conformation … with
flexible scaffolds or longer side chains (such as a compound with more than 6 rotatable bonds) …

… It should be remembered that RMSD values beyond 2 Å are … of H-bond donors and rotatable
bonds while the count of ring … be given to keeping molecules flexibility to a minimum. For …

… In light of this, such models cannot capture accurately the … molecular flexibility (measured by
the number of rotatable bonds; … Examples of 3D calculation descriptors of the molecules are …

… P), one descriptor related to the flexibility of molecules and the number of rotatable bonds
(nrotb… , and low polar surface area or total hydrogen bond count (sum of donors and acceptors) …

… ; therefore, the information captured by polymer descriptors is regarded as … Number of
rotatable bonds RBN … In this study, the author also found that calculated flexible descriptors can …

… multiple conformations accessible through its rotatable bonds… These vectorized 3D grids
of the binding site capture structural … global model can be shared beyond the individual sites. …

… In the following, we review the theory beyond the QHMB … and solvent effects are effectively
captured in the entropy calculation… up to 8 rotatable bonds, for which conformational sampling …

… scales sufficiently long to capture the biological time scales of … functions by penalizing each
rotatable bond in a ligand. This … ΔG via FEP or TI was beyond what was available at that time: …

… that cannot capture important physical features such as bond … mostly to improve expressiveness
and flexibility of the model, … Beyond density prediction and sample ranking, our code …