BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery,Journal of Chemical Information and Modeling

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BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2018-01-17 00:00:00 , DOI: 10.1021/acs.jcim.7b00680
Sergio Decherchi _{1,

2} , Giovanni Bottegoni ₃ , Andrea Spitaleri _{2,

4} , Walter Rocchia ₄ , Andrea Cavalli _{1,

5}

Affiliation

In this paper, we introduce the BiKi Life Sciences suite. This software makes it easy for computational medicinal chemists to run ad hoc molecular dynamics protocols in a novel and task-oriented environment; as a notebook, BiKi (acronym of Binding Kinetics) keeps memory of any activity together with dependencies among them. It offers unique accelerated protein–ligand binding/unbinding methods and other useful tools to gain actionable knowledge from molecular dynamics simulations and to simplify the drug discovery process.

中文翻译：

BiKi生命科学：药物发现中分子动力学及相关方法的新套件

在本文中，我们介绍了BiKi生命科学套件。该软件使计算药物化学家可以轻松地在新颖的，面向任务的环境中运行临时的分子动力学协议；作为笔记本，BiKi（Binding Kinetics的缩写）将任何活动的记忆以及它们之间的依赖性保持在一起。它提供了独特的加速蛋白-配体结合/解结合方法和其他有用的工具，可以从分子动力学模拟中获得可操作的知识，并简化药物发现过程。

更新日期：2018-01-17

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