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Proteins and their interacting partners: an introduction to protein–ligand binding site prediction methods

机译：蛋白质及其相互作用伙伴：蛋白质-配体结合位点预测方法简介

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Elucidating the biological and biochemical roles of proteins, and subsequently determining their interacting partners, can be difficult and time consuming using in vitro and/or in vivo methods, and consequently the majority of newly sequenced proteins will have unknown structures and functions. However, in silico methods for predicting protein–ligand binding sites and protein biochemical functions offer an alternative practical solution. The characterisation of protein–ligand binding sites is essential for investigating new functional roles, which can impact the major biological research spheres of health, food, and energy security. In this review we discuss the role in silico methods play in 3D modelling of protein–ligand binding sites, along with their role in predicting biochemical functionality. In addition, we describe in detail some of the key alternative in silico prediction approaches that are available, as well as discussing the Critical Assessment of Techniques for Protein Structure Prediction (CASP) and the Continuous Automated Model EvaluatiOn (CAMEO) projects, and their impact on developments in the field. Furthermore, we discuss the importance of protein function prediction methods for tackling 21st century problems.

机译：使用体外和/或体内方法阐明蛋白质的生物学和生化作用并随后确定其相互作用伙伴可能是困难且耗时的，因此大多数新测序的蛋白质将具有未知的结构和功能。但是，计算机模拟蛋白质-配体结合位点和蛋白质生化功能的方法提供了另一种实用的解决方案。蛋白质-配体结合位点的表征对于研究新的功能作用至关重要，这可能会影响健康，食品和能源安全等主要生物学研究领域。在本文中，我们讨论了计算机模拟方法在蛋白质-配体结合位点的3D建模中的作用，以及它们在预测生化功能方面的作用。此外，我们详细描述了一些可用的计算机模拟重要替代方法，并讨论了蛋白质结构预测技术（CASP）和连续自动模型评估（CAMEO）项目的关键评估及其影响关于该领域的发展。此外，我们讨论了蛋白质功能预测方法对解决21世纪问题的重要性。

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Roche Daniel B.; Brackenridge Danielle A.; McGuffin Liam J.;
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年度 2015
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1. Proteins and Their Interacting Partners: An Introduction to Protein–Ligand Binding Site Prediction Methods [J] . Daniel Barry Roche, Danielle Allison Brackenridge, Liam James McGuffin International Journal of Molecular Sciences . 2015,第12期

机译：蛋白质及其相互作用伙伴：蛋白质-配体结合位点预测方法简介
2. Can We Rely on Computational Predictions To Correctly Identify Ligand Binding Sites on Novel Protein Drug Targets? Assessment of Binding Site Prediction Methods and a Protocol for Validation of Predicted Binding Sites [J] . Broomhead Neal K., Soliman Mahmoud E. Cell biochemistry and biophysics . 2017,第1期

机译：我们可以依靠计算预测来正确识别新型蛋白药物靶标的配体结合位点吗？绑定站点预测方法的评估和预测绑定站点验证的协议
3. Can We Rely on Computational Predictions To Correctly Identify Ligand Binding Sites on Novel Protein Drug Targets? Assessment of Binding Site Prediction Methods and a Protocol for Validation of Predicted Binding Sites [J] . Broomhead Neal K., Soliman Mahmoud E. Cell biochemistry and biophysics . 2017,第1期

机译：我们可以依靠计算预测来正确识别新型蛋白药物靶标的配体结合位点吗？绑定站点预测方法的评估和验证预测绑定站点的协议
4. Determination of Site-specific Protein-Ligand Binding Affinities using Protein Ligand Interaction by Mass Spectrometry, Titration, and Hydrogen/Deuterium EXchange (PLMSTEX) Strategy [C] . Jagat Adhikari, Don L. Rempel, Michael L. Gross ASMS Conference on Mass Spectrometry and Allied Topics . 2016

机译：用质谱法测定蛋白质配体，滴定和氢气/氘交换（PLMSTEX）策略的蛋白质配体相互作用测定特异性蛋白质 - 配体结合亲和力
5. Development of the property encoded shape distributions and their application to protein binding site comparison and protein-ligand binding affinity prediction. [D] . Das, Sourav. 2010

机译：该属性的编码形状分布的发展及其在蛋白质结合位点比较和蛋白质-配体结合亲和力预测中的应用。
6. Proteins and Their Interacting Partners: An Introduction to Protein–Ligand Binding Site Prediction Methods [O] . Daniel Barry Roche, Danielle Allison Brackenridge, Liam James McGuffin 2015

机译：蛋白质及其相互作用伙伴：蛋白质-配体结合位点预测方法的简介
7. Proteins and Their Interacting Partners: An Introduction to Protein–Ligand Binding Site Prediction Methods [O] . Daniel Barry Roche, Danielle Allison Brackenridge, Liam James McGuffin 2015

机译：蛋白质及其相互作用的伙伴：蛋白质 - 配体结合位点预测方法简介

Proteins and their interacting partners: an introduction to protein–ligand binding site prediction methods

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