Forging the Basis for Developing Protein-LigandInteraction Scoring Functions

作者

Zhihai Liu¹ , Minyi Su¹ , Li Han¹ , Jie Liu¹ , Qifan Yang¹ , Yan Li¹ , Renxiao Wang¹

1. Shanghai Institute of Organic Chemistry

会议/活动

AHeDD 2017 (8th), July 2017 (Melbourne, Australia)

海报摘要

In structure-based drug design, scoring functions are widely used for fast evaluation of protein-ligand interactions. Regardless of their technical difference, scoring functions all need data sets combining protein-ligand complex structures and binding affinity data for parameterization and validation. However, data sets of this kind used to be rather limited in terms of size and quality. On the other hand, standard metrics for evaluating scoring function used to be ambiguous, which do not directly reflect the genuine quality of scoring functions.

关键词

PDBbind, Structure-based drug design, CADD, Protein-ligand interactions, Scoring functions

研究领域

Chemistry, Bioinformatics and Genomics

参考文献

1. Yan Li, Minyi Su, Zhihai Liu, Jie Li, Jie Liu, Li Han, Renxiao Wang *, Nature Protocols, 2018, Vol. 3(4): pp 666-680.
2. Zhihai Liu, Minyi Su, Li Han, Jie Liu, Qifan Yang, Yan Li*, and Renxiao Wang*, Accounts of Chemical Research, 2017, 50 (2): 302-309.
3. Zhihai Liu, Yan Li, Li Han, Jie Li, Jie Liu, Zhixiong Zhao, Wei Nie, Yuchen Liu and Renxiao Wang, Bioinformatics, 2015, 31 (3): 405-412.
4. Li, Yan; Liu, Zhihai; Li, Jie; Han, Li; Liu, Jie; Zhao, Zhi-Xiong; Wang, Renxiao*, J. Chem. Inf. Model. 2014, 54, 1700-1716.
5. Li, Yan; Han, Li; Liu, Zhihai; Wang, Renxiao*, J. Chem. Inf. Model. 2014, 54, 1717-1736.
6. Wang, R.; Fang, X.; Lu, Y.; Yang, C.-Y.; Wang, S. , J. Med. Chem., 2005; 48(12); 4111-4119.
7. Wang, R.; Fang, X.; Lu, Y.; Wang, S. , J. Med. Chem., 2004; 47(12); 2977-2980.

基金

暂无数据

补充材料

暂无数据

附加信息

利益冲突

No competing interests were disclosed.

数据可用性声明

The datasets generated during and / or analyzed during the current study are available from the corresponding author on reasonable request.

知识共享许可协议

Copyright © 2022 Liu et al. This is an open access work distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.