In general, if the atoms that make up the ring contain heteroatoms, such rings become heterocycles, and organic compounds containing heterocycles are called heterocyclic compounds. An article called LEADS-FRAG: A Benchmark Data Set for Assessment of Fragment Docking Performance, published in 2020-12-28, which mentions a compound: 329-89-5, Name is 6-Aminonicotinamide, Molecular C6H7N3O, Category: pyridine-derivatives.
Fragment-based drug design is a popular approach in drug discovery, which makes use of computational methods such as mol. docking. To assess fragment placement performance of mol. docking programs, we constructed LEADS-FRAG, a benchmark data set containing 93 high-quality protein-fragment complexes that were selected from the Protein Data Bank using a rational and unbiased process. The data set contains fully prepared protein and fragment structures and is publicly available. Moreover, we used LEADS-FRAG for evaluating the small-mol. docking programs AutoDock, AutoDock Vina, FlexX, and GOLD for their fragment docking performance. GOLD in combination with the scoring function ChemPLP and AutoDock Vina performed best and generated near-native conformations (root mean square deviation <1.5 Å) for more than 50% of the data set considering the top-ranked docking pose. Taking into account all docking poses, the tested programs generated near-native conformations for up to 86% of the fragments in LEADS-FRAG. By rescoring all docking poses with the GOLD scoring functions and the Protein-Ligand Informatics force field, the number of near-native conformations increased up to 40% with respect to the top-rescored poses. Our results show that conventional small-mol. docking programs achieve a satisfactory fragment docking performance when utilizing rescoring. Here is a brief introduction to this compound(329-89-5)Category: pyridine-derivatives, if you want to know about other compounds related to this compound(329-89-5), you can read my other articles.