… rule can then most specifically describe the likelihood of a dihedral angle for the chemical
… Otherwise patterns with similar chemistry but describing very different torsion angles may …

… 3 MC drug-like chemical space as defined by PCA. (A) The oral MC drugs and clinical …
We speculate that this high preference for peripheral oxygens over nitrogens may be because …

… Its performance is particularly high for drug-like molecules with rotatable bonds less than
10… , some hyperparameters of the model, the settings of loss functions and the implementation …

… chemical diversity represented in crystal structure databases. A rigorous analysis of strain
with adequate coverage of druglike chemical space … to analyze torsion angle preferences were…

… by insufficient coverage of drug-like chemical space and accurate … of dihedral preference
characterization and torsional strain … explored the available chemical space of our corporate …

… We trained a GCNN model of torsion angle distributions using … Our torsion profile model
correctly captures this preference (… for large libraries of drug-like compounds is essential for fast …

… prediction of amino acid preference for the atomic environment … a binding site for small,
drug-like ligands, or as an interaction … , whereas the torsion angle outputs and confidence model …

… , comprises the cosine of the torsional angle. The final term is a … experimental error for
drug-like molecules. Unfortunately, … This method clearly shows the preference of an ester to use …

… cannot capture the full breadth of chemical space, it is … using standard and extra precision
settings in Glide indicated 32 … that the small molecules possessed drug-like properties. The …

… at torsion angle preferences and conformations of druglike … consider the torsion angle
preferences of druglike molecules… specific SMARTS defines a subset of the chemical space[85]. …