… promising therapeutic applicability beyond traditional small … generally span 4.6 Å, capturing
the a priori knowledge from … ideas with variable ratios of rotatable bonds where we define ‘…

… rotatable bonds of the ligand, we dropped this from the set of RDKit … capturing useful
information that is not present in the structure-based features, beyond the number of rotatable bonds …

… lacks the ability to fully capture some properties (eg, TopoPSA descriptor) of molecules with
… of potentially rotatable bonds, can be better in reflecting the conformational flexibility of a …

… to be flexible and adopt multiple distinct conformations, the … The more rigorous validation
is capturing the binding affinity … with a single harmonic restraint over each rotatable bond with …

… Third, we propose a 3D full-atom diffusion framework for … conformations, it is even more difficult
to accurately capture the … large molecules with many rotatable bonds, we hypothesize that …

… rate is 79%, well beyond the reach of traditional molecular … ) are always able to capture more
Good Poses without relying … is a rotatable aromatic ring which is considerably flexible. All in …

… this decade, which is far beyond the size that traditional small-… with its number of rotatable
bonds. Hence, docking peptides … receptor interactions are actually captured by the docked …

… but the scope of which is huge (beyond drug design). In this … center is suitable to capture
an oxygen molecule as well as … the torsional angles of all rotatable bonds; after each change, …

… in their design but expand beyond the scope of classic drug-like … It supports the paradigm
that small compounds still capture … of rotatable bonds for the unfiltered and filtered libraries. The …

… multiple rotatable bonds, resulting in a diverse conformational … of these descriptors is complex
enough to fully capture the … been observed using intramolecular hydrogen bond counts (…