… 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 …

… 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. …

… One of the hierarchy classes is a catch-all class that accepts … to match all rotatable bonds
in the conformations used as a … , would have gone significantly beyond the scope of this work. …

… for the community to push beyond the limitations of existing … ability to capture accurate pocket
conformations while ensuring … resides in the torsional angles of rotatable bonds. Hence, the …

… ) 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, …

… 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 …

… Flexible molecules can have several different conformations … that represent global
information captured from the whole … number of bonds and rings, the number of rotatable bonds, …

… programs concern compounds in the beyond rule of 5 (bRo5… yet limited flexibility and populate
conformational ensembles … comprehensive descriptors that would be able to capture the …