Hotspots API: A Python Package for the Detection of Small Molecule Binding Hotspots and Application to Structure-Based Drug Design.,Journal of Chemical Information and Modeling

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Hotspots API: A Python Package for the Detection of Small Molecule Binding Hotspots and Application to Structure-Based Drug Design.
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2020-03-24 , DOI: 10.1021/acs.jcim.9b00996
Peter R Curran _{1,

2} , Chris J Radoux ₃ , Mihaela D Smilova ₄ , Richard A Sykes ₁ , Alicia P Higueruelo ₁ , Anthony R Bradley ₃ , Brian D Marsden _{4,

5} , David R Spring ₂ , Tom L Blundell ₆ , Andrew R Leach ₇ , William R Pitt ₈ , Jason C Cole ₁

Affiliation

Methods that survey protein surfaces for binding hotspots can help to evaluate target tractability and guide exploration of potential ligand binding regions. Fragment Hotspot Maps builds upon interaction data mined from the CSD (Cambridge Structural Database) and exploits the idea of identifying hotspots using small chemical fragments, which is now widely used to design new drug leads. Prior to this publication, Fragment Hotspot Maps was only publicly available through a web application. To increase the accessibility of this algorithm we present the Hotspots API (application programming interface), a toolkit that offers programmatic access to the core Fragment Hotspot Maps algorithm, thereby facilitating the interpretation and application of the analysis. To demonstrate the package's utility, we present a workflow which automatically derives protein hydrogen-bond constraints for molecular docking with GOLD. The Hotspots API is available from https://github.com/prcurran/hotspots under the MIT license and is dependent upon the commercial CSD Python API.

中文翻译：

Hotspots API：用于检测小分子结合热点的Python软件包，并将其应用于基于结构的药物设计。

调查蛋白质表面结合热点的方法可以帮助评估靶标的可处理性，并指导潜在配体结合区的探索。片段热点图建立在从CSD（剑桥结构数据库）获取的交互数据的基础上，并采用了使用小化学片段识别热点的想法，该想法现已广泛用于设计新的药物线索。在此出版物发行之前，“片段热点地图”仅可通过Web应用程序公开获得。为了增加该算法的可访问性，我们介绍了Hotspots API（应用程序编程接口），该工具包提供对核心Fragment Hotspot Maps算法的编程访问，从而有助于分析的解释和应用。为了演示该软件包的实用程序，我们提出了一个工作流程，该工作流程可以自动导出蛋白质氢键约束条件，用于与GOLD分子对接。可以通过MIT许可从https://github.com/prcurran/hotspots获得Hotspots API，该API取决于商业CSD Python API。

更新日期：2020-03-24

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