Hierarchical virtual screening approaches in small molecule drug discovery.
Hierarchical virtual screening approaches in small molecule drug discovery.
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DOI：
10.1016/j.ymeth.2014.07.007
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发表时间：
2015-01
期刊：
影响因子：
--
通讯作者：
Zhang KY
中科院分区：
文献类型：
--
作者：
Kumar A;Zhang KY
综述了分层虚拟筛选方法。配体和基于结构的方法的分层组合优于平行组合。分子对接是许多分层虚拟筛选方案的关键组成部分。分层虚拟筛选可能是有用的采摘高挂水果。近二十年来，虚拟筛选在发现治疗靶点的小分子抑制剂方面发挥了重要作用。采用各种基于配体和结构的虚拟筛选方法来鉴定感兴趣蛋白质的小分子配体。这些方法通常以分层或并行方式组合，以利用各自的优势并避免与单个方法相关的限制。配体和基于结构的虚拟筛选方法的分层组合在许多药物发现活动中获得了显著的成功。在分层虚拟筛选中，依次应用使用基于配体和结构的方法的几个过滤器，以将大的筛选库减少到足够小的数量以用于实验测试。本文就不同层次虚拟筛选策略及其在重要药物靶点小分子调节剂发现中的应用作一综述。通过几个虚拟筛选研究，展示了分层虚拟筛选在小分子药物发现中的成功应用。
Review of hierarchical virtual screening approaches is presented. Hierarchical combination of ligand and structure-based methods is preferred over parallel combination. Molecular docking is a key component of many hierarchical virtual screening schemes. Hierarchical virtual screening may be useful in plucking high-hanging fruits. Virtual screening has played a significant role in the discovery of small molecule inhibitors of therapeutic targets in last two decades. Various ligand and structure-based virtual screening approaches are employed to identify small molecule ligands for proteins of interest. These approaches are often combined in either hierarchical or parallel manner to take advantage of the strength and avoid the limitations associated with individual methods. Hierarchical combination of ligand and structure-based virtual screening approaches has received noteworthy success in numerous drug discovery campaigns. In hierarchical virtual screening, several filters using ligand and structure-based approaches are sequentially applied to reduce a large screening library to a number small enough for experimental testing. In this review, we focus on different hierarchical virtual screening strategies and their application in the discovery of small molecule modulators of important drug targets. Several virtual screening studies are discussed to demonstrate the successful application of hierarchical virtual screening in small molecule drug discovery.
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影响因子：
3.7
作者：
Daidone F;Montioli R;Paiardini A;Cellini B;Macchiarulo A;Giardina G;Bossa F;Borri Voltattorni C
通讯作者：
Borri Voltattorni C
影响因子：
3.4
作者：
Ambaye, Nigus D.;Gunzburg, Menachem J.;Wilce, Jacqueline A.
通讯作者：
Wilce, Jacqueline A.
DOI：
10.1021/ci950273r
发表时间：
1996-05-01
期刊：
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
影响因子：
--
作者：
Barnum, D;Greene, J;Sprague, P
通讯作者：
Sprague, P
DOI：
10.1021/ci0498719
发表时间：
2004-09-01
期刊：
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
影响因子：
--
作者：
Bender, A;Mussa, HY;Reiling, S
通讯作者：
Reiling, S
影响因子：
4.8
作者：
Broos, Katleen;Trekels, Mieke;De Maeyer, Marc
通讯作者：
De Maeyer, Marc