期刊
JOURNAL OF CHEMICAL INFORMATION AND MODELING
卷 60, 期 4, 页码 1911-1916出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jcim.9b00996
关键词
-
类别
资金
- Biotechnology and Biological Sciences Research Council [BB/P50466X/1]
- UCB [BB/P50466X/1]
- Engineering and Physical Sciences Research Council (EPSRC)
- Open Targets
- Medical Research Council (MRC)
- Exscientia
- CCDC [EP/L016044/1]
- SGC
- The Kennedy Trust for Rheumatology Research
- AbbVie [1097737]
- Bayer Pharma AG [1097737]
- Boehringer Ingelheim [1097737]
- Canada Foundation for Innovation [1097737]
- Eshelman Institute for Innovation [1097737]
- Genome Canada [1097737]
- Innovative Medicines Initiative (EU/EFPIA) [ULTRA-DD grant] [1097737, 115766]
- Janssen [1097737]
- Merck KGaA Darmstadt Germany [1097737]
- MSD [1097737]
- Novartis Pharma AG [1097737]
- Ontario Ministry of Economic Development and Innovation [1097737]
- Pfizer [1097737]
- Sao Paulo Research Foundation-FAPESP [1097737]
- Takeda [1097737]
- Wellcome [1097737, 106169/ZZ14/Z]
- Engineering and Physical Sciences Research Council [EP/P020291/1]
- Royal Society (Wolfson Research Merit Award)
- EPSRC [EP/P020291/1] Funding Source: UKRI
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据