AGL-Score: Algebraic Graph Learning Score for Protein–Ligand Binding Scoring, Ranking, Docking, and Screening

• Published in: Journal of chemical information and modeling Vol. 59; no. 7; pp. 3291 - 3304
• Main Authors: Nguyen, Duc Duy, Wei, Guo-Wei
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 22.07.2019
• Subjects: Algebra; Algorithms; Artificial intelligence; Binding; Graph representations; Graph theory; Graphical representations; Ligands; Machine learning; Molecular docking; Power; Properties (attributes); Proteins; Ranking; Screening

Although algebraic graph theory-based models have been widely applied in physical modeling and molecular studies, they are typically incompetent in the analysis and prediction of biomolecular properties, confirming the common belief that “one cannot hear the shape of a drum”. A new development in th...