The errors of our ways: Taking account of error in computer-aided drug design to build confidence intervals for our next 25 years

Stouch T.R.

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The errors of our ways: Taking account of error in computer-aided drug design to build confidence intervals for our next 25 years

机译：我们方式的错误：考虑到计算机辅助药物设计中的错误，为我们未来25年建立置信区间

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The future of the advancement as well as the reputation of computer-aided drug design will be guided by a more thorough understanding of the domain of applicability of our methods and the errors and confidence intervals of their results. The implications of error in current force fields applied to drug design are given are given as an example. Even as our science advances and our hardware become increasingly more capable, our software will be perhaps the most important aspect in this realization. Some recommendations for the future are provided. Education of users is essential for proper use and interpretation of computational results in the future.

机译：先进的未来以及计算机辅助药物设计的声誉将由对我们方法的适用范围及其结果的误差和置信区间的更透彻理解所指导。举例说明了在应用于药物设计的当前力场中误差的含义。即使随着科学的发展和硬件的日益强大，我们的软件也可能是实现这一过程中最重要的方面。提供了一些将来的建议。用户的教育对于将来正确使用和解释计算结果至关重要。

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《Journal of Computer-Aided Molecular Design》 |2012年第1期|共10页
作者
Stouch T.R.;
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正文语种 eng
中图分类电子计算机在化学中的应用;
关键词
Computational chemistry; Computer-aided drug design; Crystal structure prediction; Drug design; Drug discovery; Error; Force fields; Molecular dynamics; Molecular modeling; Precision;

机译：计算化学;计算机辅助药物设计;晶体结构预测;药物设计;药物发现;误差;力场;分子动力学;分子建模;精密度;

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1. The errors of our ways: Taking account of error in computer-aided drug design to build confidence intervals for our next 25 years [J] . Stouch T.R. Journal of Computer-Aided Molecular Design . 2012,第1期

机译：我们方式的错误：考虑到计算机辅助药物设计中的错误，为我们未来25年建立置信区间
2. Propensity score interval matching: using bootstrap confidence intervals for accommodating estimation errors of propensity scores [J] . Wei Pan, Haiyan Bai BMC Medical Research Methodology . 2015,第1期

机译：倾向得分间隔匹配：使用自举置信区间来容纳倾向得分的估计误差
3. A new confidence interval in errors-in-variables model with known error variance [J] . Yan Liang, Wang Rui, Xu Xingzhong Journal of applied statistics . 2017,第9a12期

机译：具有已知误差方差的变量误差模型中的新置信区间
4. How to Build a Better System Safety Program based on a Little Common Sense (and 25 years of Trial and Error) [C] . John M. Livingston International Systems Safety Conference . 2000

机译：如何基于少数常识（和25年的试验和错误）构建更好的系统安全计划
5. Is it more advantageous to administer LibQUAL+ Lite over LibQUAL+? An analysis of confidence intervals, root mean square errors, and bias [D] . Ponce, Hector F. 2013

机译：与LibQUAL +相比，管理LibQUAL + Lite更有利吗？置信区间，均方根误差和偏差的分析
6. Standard errors and confidence intervals in within-subjects designs: Generalizing Loftus and Masson (1994) and avoiding the biases of alternative accounts [O] . Volker H. Franz, Geoffrey R. Loftus -1

机译：受试者内部设计的标准误差和置信区间：Loftus和Masson（1994）的一般化并避免了替代账户的偏见
7. Standard errors and confidence intervals in within-subjects designs: Generalizing Loftus and Masson (1994) and avoiding the biases of alternative accounts [O] . Volker H. Franz, Geoffrey R. Loftus 2012

机译：受试者内部设计的标准误差和置信区间：Loftus和Masson（1994）的一般化，并避免了替代账户的偏见
8. Standard Errors and Confidence Intervals in Inverse Problems: Sensitivity and Associated Pitfalls [R] . Banks, H. T. , Ernstberger, S. L. , Grove, S. L. 2006

机译：反问题中的标准误差和置信区间：灵敏度和相关陷阱

The errors of our ways: Taking account of error in computer-aided drug design to build confidence intervals for our next 25 years

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