Over recent years, an industry of compound suppliers has grown to provide drug discovery with screening compounds: it is estimated that there are over 16 million compounds available from these sources. Here, we review the chemical space covered by suppliers’ compound libraries (SCL) in terms of compound physicochemical properties, novelty, diversity, and quality. We examine the feasibility of compiling high-quality vendor-based libraries avoiding complicated, expensive compound management activity, and compare the resulting libraries to the ChEMBL data set. We also consider how vendors have responded to the evolving requirements for drug discovery.

近年来，化合物供应商的行业蓬勃发展，可以为药物发现提供筛选化合物：据估计，这些来源可提供超过1600万种化合物。在这里，我们从化合物理化性质，新颖性，多样性和质量方面，回顾了供应商化合物库（SCL）涵盖的化学空间。我们检查了编译基于供应商的高质量库的可行性，从而避免了复杂而昂贵的化合物管理活动，并将生成的库与ChEMBL数据集进行了比较。我们还考虑了供应商如何响应不断变化的药物发现要求。