… and its target protein, capturing various aspects of the ligand–… 17 ring atoms and 0 rotatable
bonds, indicating a relatively … may exert therapeutic benefits beyond its anxiolytic actions, …

… to more accurately describe fragments that extend beyond the … The flexible alignment of
LS-align involves generating a list … rotatable bonds are removed from the initial list of rotatable …

… The set of input descriptors used in this work are selected to capture “amine-”, “solvent-”, …
cation, rotatable bond count, number of C atoms, and aliphatic atom count nodes indicate the …

… and bonds, which restricts their ability to capture structural … number of aromatic rings and
rotatable bonds, as well as the … More encouragingly, this workflow can go beyond our diverse …

… conformations because of the influence of rotating bond and … Namely, the count of channels
in 3D grid is 10. We randomly … based on 3D molecular descriptor, which can capture the 3D …

… Beyond locating the orthosteric binding site, these tools are … around rotatable bonds,
stereochemistry of double bonds, … Another important objective of MD is capturing conformational …

… to capture flexibility using rotatable bonds that are single bonds … We include this graph
descriptor since it describes the shape … x points that lie beyond the support vectors will be allowed. …

… The solution to such a homogenous system can be captured … , but such discussion is beyond
the scope of this chapter (… ) and a hinge is a rotatable bond, with corresponding body-bar …

… Specifically, charge of the organic ammonium cation, rotatable bond count, number of C …
RI, Beyond rotatable bond counts: capturing 3D conformational flexibility in a single descriptor. J…

… of mutations on protein dynamics, flexibility, stability, as well as ligand … After that, we generated
a set of features capturing both … ionizable atom counts and the number of rotatable bonds, …