虚拟筛选
指纹(计算)
计算机科学
相似性(几何)
对接(动物)
人工智能
工作流程
配体(生物化学)
模式识别(心理学)
数据挖掘
计算生物学
生物系统
生物信息学
化学
药物发现
生物
医学
图像(数学)
护理部
受体
数据库
生物化学
作者
Guoping Hu,Guanglin Kuang,Wen Xiao,Weihua Li,Guixia Liu,Yun Tang
摘要
Virtual screening (VS) can be accomplished in either ligand- or structure-based methods. In recent times, an increasing number of 2D fingerprint and 3D shape similarity methods have been used in ligand-based VS. To evaluate the performance of these ligand-based methods, retrospective VS was performed on a tailored directory of useful decoys (DUD). The VS performances of 14 2D fingerprints and four 3D shape similarity methods were compared. The results revealed that 2D fingerprints ECFP_2 and FCFP_4 yielded better performance than the 3D Phase Shape methods. These ligand-based methods were also compared with structure-based methods, such as Glide docking and Prime molecular mechanics generalized Born surface area rescoring, which demonstrated that both 2D fingerprint and 3D shape similarity methods could yield higher enrichment during early retrieval of active compounds. The results demonstrated the superiority of ligand-based methods over the docking-based screening in terms of both speed and hit enrichment. Therefore, considering ligand-based methods first in any VS workflow would be a wise option.
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