… of our scoring function for the prediction of protein–ligand binding free energy. This function
is … We note that other approaches have been used to obtain continuous functions for contact, …

… Differential geometry takes the discrete and continuous … interactions and the other for both
covalent and noncovalent … between the feature matrix and modified adjacency matrix, thereby …

… for both covalent and non-covalent interactions; in other … a novel tool for scoring of
protein–ligand interactions based on … The loss function is the modified MSE loss (eq 9), where N …

… by our group, adopts modified formats of van der Waals and … the pocket is governed by
non-covalent interactions, and the … scoring framework for predicting protein–ligand interactions, …

… wide range of noncovalent interactions between molecules, … physical principle underlying
protein-ligand interactions. The … lead molecule is studied and modified to increase its affinity for …

… In summary, a function to score protein–ligand docking … All scoring contributions (except for
the continuous torsion score, … In salmon, the modified structure is shown that clashes with the …

… key features of protein–ligand interactions that correlate with … : (1)A is a continuous piecewise
combination of a Gaussian (… or as fragments and each modified molecule is scored. The …

… per mole matters in the calculation of protein–ligand interaction. On the other hand, a … ’s
architecture does not differentiate between intra- and intermolecular interactions: an atom …

… proteins and their ligands must be noncovalent. (iv) Binding … able to learn the protein–ligand
interactions at the fragment … task-specific hidden layers were tuned using cross-validation. …

… functional forms as force-field methods but introduce addition empirical terms to represent the
protein–ligand interactions… each model were automatically tuned with BOA implemented in …