RESEARCH DESIGN AND METHODS: The present work examines the frequency, distribution, prevalence, and diversity of nitrogen atoms in a dataset comprising 2,049 small molecules approved by different regulatory agencies (FDA and others). Various types of nitrogen atoms, such as sp3-, sp2-, sp-hybridized, planar, ring, and non-ring are included in this investigation.
RESULTS: The results unveil both previously reported and newly discovered patterns of nitrogen atom distribution around the center of mass in the majority of drug molecules.
CONCLUSIONS: This study has highlighted intriguing trends in the role of nitrogen atoms in drug design and development. The majority of drugs contain 1-3 nitrogen atoms within 5Å from the center of mass (COM) of a molecule, with a higher preference for the ring and planar nitrogen atoms. The results offer invaluable guidance for the multiparameter optimization process, thus significantly contributing toward the conversion of lead compounds into potential drug candidates.
METHODS: In this prospective study, thyroid nodules were characterized by using the four TI-RADS systems and US-guided FNAC was done for nodule with the highest ACR TI-RADS score. Correlation between TI-RADS and FNAC results were analyzed.
RESULTS: Out of 244 thyroid nodules, 100 nodules with either size <1 cm (43 nodules) non-diagnostic or inconclusive FNAC results (57 nodules) were excluded. Seven nodules (4.9%) were confirmed to be malignant on FNAC. K TI-RADS showed 100% sensitivity and NPV but the lowest specificity (40.2%). EU TI-RADS had the highest specificity (83.2%) but the lowest sensitivity (57.1%) and NPV (97.4%). ACR TI-RADS had an average sensitivity (85.7%) and NPV (98.6%). The specificity of ACR TI-RADS (51.1%) was lower than EU TI-RADS but higher than K TI-RADS. AI TI-RADS showed higher specificity (61.8% vs 51.1%, p