Open access to 3D structure information from the Protein Data Bank (PDB) facilitated discovery and development of >90% of the 79 new antineoplastic agents (54 small molecules, 25 biologics) with known molecular targets approved by the FDA 2010–2018. Analyses of PDB holdings, the scientific literature and related documents for each drug–target combination revealed that the impact of public-domain 3D structure data was broad and substantial, ranging from understanding target biology (∼95% of all targets) to identifying a given target as probably druggable (∼95% of all targets) to structure-guided lead optimization (>70% of all small-molecule drugs). In addition to aggregate impact assessments, illustrative case studies are presented for three protein kinase inhibitors, an allosteric enzyme inhibitor and seven advanced-stage melanoma therapeutics.

对蛋白质数据库 (PDB) 3D 结构信息的开放访问促进了 79 种新型抗肿瘤药物（54 种小分子、25 种生物制剂）中 90% 以上的发现和开发，这些药物具有 FDA 2010-2018 批准的已知分子靶点。对 PDB 持有量、每个药物-靶标组合的科学文献和相关文件的分析表明，公共领域 3D 结构数据的影响是广泛而实质性的，从理解靶标生物学（所有靶标的约 95%）到识别给定的目标可能是可成药的（所有目标的约 95%）到结构引导的先导优化（>70% 的所有小分子药物）。除了总体影响评估之外，还提供了三种蛋白激酶抑制剂的说明性案例研究，