… 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 …

… models from algebraic topology, differential geometry and combinatorial graph theory… tuning,
we analysed the impact of spatial scale on protein–ligand interactions using attention scores…

… 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 …

… or even newly faced situations without further tuning a model. Since practical … scoring
involves predicting binding affinity values for protein–ligand complexes and ranking derivative …

… 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, …

… 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 …

… 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 …

… matrix indicating the non-covalent interactions between each … The ligand feature extraction
module is modified from the … quality of a protein–ligand interaction scoring function. However, …