作者
Jianxin Duan, Steven L Dixon, Jeffrey F Lowrie, Woody Sherman
发表日期
2010/9/1
期刊
Journal of Molecular Graphics and Modelling
卷号
29
期号
2
页码范围
157-170
出版商
Elsevier
简介
Virtual screening is a widely used strategy in modern drug discovery and 2D fingerprint similarity is an important tool that has been successfully applied to retrieve active compounds from large datasets. However, it is not always straightforward to select an appropriate fingerprint method and associated settings for a given problem. Here, we applied eight different fingerprint methods, as implemented in the new cheminformatics package Canvas, on a well-validated dataset covering five targets. The fingerprint methods include Linear, Dendritic, Radial, MACCS, MOLPRINT2D, Pairwise, Triplet, and Torsion. We find that most fingerprints have similar retrieval rates on average; however, each has special characteristics that distinguish its performance on different query molecules and ligand sets. For example, some fingerprints exhibit a significant ligand size dependency whereas others are more robust with respect to …
学术搜索中的文章
J Duan, SL Dixon, JF Lowrie, W Sherman - Journal of Molecular Graphics and Modelling, 2010