关键词: chemical library database drug design virtual screening

Mesh : Drug Discovery Biological Products / chemistry pharmacology Humans Databases, Chemical Databases, Factual Databases, Pharmaceutical

来  源:   DOI:10.1080/17568919.2024.2342203   PDF(Pubmed)

Abstract:
Compound databases (DBs) are essential tools for drug discovery. The number of DBs in public domain is increasing, so it is important to analyze these DBs. In this article, the main characteristics of 64 DBs will be presented. The methodological strategy used was a literature search. To analyze the characteristics obtained in the review, the DBs were categorized into two subsections: Open Access and Commercial DBs. Open access includes generalist DBs (containing compounds of diverse origins), DBs with specific applicability, DBs exclusive to natural products and those containing compounds with specific pharmacological action. The literature review showed that there are challenges to making these repositories available, such as standardizing information curation practices and funding to maintain and sustain them.
[Box: see text].
摘要:
化合物数据库(DB)是药物发现的重要工具。公共领域的DB数量正在增加,所以分析这些数据库很重要。在这篇文章中,将介绍64个数据库的主要特点。使用的方法论策略是文献检索。为了分析评论中获得的特征,数据库分为两个子部分:开放获取和商业数据库。开放获取包括通才DB(包含不同来源的化合物),具有特定适用性的DB,天然产物和含有具有特定药理作用的化合物的DB。文献综述表明,提供这些存储库存在挑战,例如标准化信息管理实践和资金以维持和维持它们。
[方框:见正文]。
公众号