资料1： 

《Identification of entacapone as a chemical inhibitor of FTO mediating metabolic regulation through FOXO1》

资料2： 

《Exploring Halogen Bonds in 5-Hydroxytryptamine 2B Receptor–Ligand Interactions》

资料3：

《In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery》

资料4： 

《Structure-Based Discovery of Novel and Selective 5-Hydroxytryptamine 2B Receptor Antagonists for the Treatment of Irritable Bowel Syndrome》

资料5：

《Evaluation and application of MD-PB/SA in structure-based hierarchical virtual screening》

资料6：

《Incorporating replacement free energy of binding-site waters in molecular docking》

资料7：

《A new target for an old drug: identifying mitoxantrone as a nanomolar inhibitor of PIM1 kinase via kinome-wide selectivity modeling》

资料8：

《Life beyond kinases: structure-based discovery of sorafenib as nanomolar antagonist of 5-HT receptors》

资料9：

《Molecular mechanics methods for predicting protein-ligand binding》

资料10：

《Physics-based scoring of protein-ligand complexes: enrichment of known inhibitors in large-scale virtual screening》

资料11：

《Benchmarking sets for molecular docking》

资料12：

《深度学习在药物设计与发现中的应用》

资料13：

《Discovery of Novel Pim-1 Kinase Inhibitors with a Flexible-Receptor Docking Protocol》