PDF(Pubmed)
Abstract：
At every juncture in history, the design and identification of new drugs pose significant challenges. To gain valuable insights for future drug development, we conducted a detailed analysis of New Molecular Entitiy (NME) approved by the Food and Drug Administration (FDA) from 2012 to 2022 and focused on the analysis of first-in-class (FIC) small-molecules from a perspective of a medicinal chemist. We compared the change of numbers between all the FDA-approved NMEs and FIC, which could be more visual to analyze the changing trend of FIC. To get a more visual change of molecular physical properties, we computed the annual average trends in molecular weight for FIC across various therapeutic fields. Furthermore, we consolidated essential information into three comprehensive databases, which covered the indications, canonical SMILES, structural formula, research and development (R&D) institutions, molecular weight, calculated LogP (CLogP), and route of administration on all the small-molecule pharmaceutical. Through the analysis of the database of 11 years of approvals, we forecast the development trend of NME approval in the future.
摘要：
在历史上的每一个关头,新药的设计和鉴定提出了重大挑战。为了获得对未来药物开发的宝贵见解，我们从2012年至2022年对食品药品监督管理局(FDA)批准的新分子实体(NME)进行了详细分析,并从药物化学家的角度重点分析了一流(FIC)小分子.我们比较了所有FDA批准的NME和FIC之间的数字变化，这可以更直观地分析FIC的变化趋势。为了获得更直观的分子物理性质变化，我们计算了FIC在各个治疗领域的分子量的年平均趋势。此外，我们将基本信息整合到三个综合数据库中，涵盖了适应症，规范的微笑，结构式,研究与开发（R&D）机构，分子量,计算的LogP(CLogP)，以及所有小分子药物的给药途径。通过对11年审批数据库的分析,我们预测了未来NME批准的发展趋势。
