… , such as PSA, rotatable bonds (RB) and H-bond acceptors (HBA). … a given quadrant are
not captured by simply assigning a … of the P450 isozymes is beyond the scope this manuscript. …

… field with various applications in drug discovery and beyond. … arrangement, 3D
pharmacophores can capture feature … is analyzed for rotatable bonds important for flexible …

… strings, capturing up to five reactants and always one product. … more accurate and flexible
predictions of 3D conformations, … increasing the embedding size beyond 100 did not result in …

… fully capturing the underlying structure–property relationships. … (4) rotatable bonds, with a
maximum of 5 rotatable bonds occurring … 2d), with 5 remaining outliers falling beyond the error …

… flexibility was devised, given the proven lack of appropriateness of the number of rotatable
bonds … number per group and the strength of other non-bonding contacts, beyond HB. …

… center lability and are able to capture 4–24 guests to manifest … to facilitate cage conformation
dynamics, the metastable 3d 6 … 8 Pd 6 cage conformationally flexible and fluctuate to exhibit …

… distorting ligand conformation beyond acceptable strain levels, … AICG can capture bioactive
conformations of molecules … conformation as a function of the number of rotatable bonds. …

… terms of conformational sampling and protein flexibility, solvation, … between the multiple
rotatable bonds and the terminal CH3 … Non-bonded interactions beyond a cutoff distance of 18 Å …

… , for example, descriptors related to the flexibility of the linker … for reticular chemistry and
beyond without compromising rigor, … In this way, we attempt to capture the shapes of full building …

… The conformational flexibility, molecular complexity and shape index … ) 3D bar chart
representation of the descriptors such as shape index, molecular complexity and molecular flexibility …