Performance Evaluation of Docking Programs- Glide, GOLD, AutoDock & SurflexDock, Using Free Energy Perturbation Reference Data: A Case Study of Fructose-1, 6-bisphosphatase-AMP Analogs

Reddy K. Kumar; Rathore R. S.; Srujana P.; Burri R. R.; Reddy C. Ravikumar; Sumakanth M.; Reddanna Pallu; Reddy M. Rami

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Performance Evaluation of Docking Programs- Glide, GOLD, AutoDock & SurflexDock, Using Free Energy Perturbation Reference Data: A Case Study of Fructose-1, 6-bisphosphatase-AMP Analogs

机译：对接计划的性能评估 - 滑行，金，自动困难和冲击街，使用自由能量扰动参考数据：果糖-1,6-双磷酸酶-AMP类似物的案例研究

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Background: The accurate ranking of analogs of lead molecules with respect to their estimated binding free energies to drug targets remains highly challenging in molecular docking due to small relative differences in their free energy values.

机译：背景：由于其自由能值的小相对差异，对药物靶标的估计与药物靶向的估计与药物靶标的准确性的准确性的准确等级保持高度挑战。

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来源
《Mini reviews in medicinal chemistry》 |2020年第12期|共9页
作者
Reddy K. Kumar; Rathore R. S.; Srujana P.; Burri R. R.; Reddy C. Ravikumar; Sumakanth M.; Reddanna Pallu; Reddy M. Rami;
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作者单位

Univ Hyderabad Sch Life Sci Dept Anim Biol Hyderabad 500046 India;

Univ Hyderabad Sch Life Sci Dept Biotechnol &

Bioinformat Bioinformat Infrastruct Facil;

Univ Hyderabad Sch Life Sci Dept Biotechnol &

Bioinformat Bioinformat Infrastruct Facil;

Int Inst Informat Technol IIT Ctr Computat Nat Sci &

Bioinformat Hyderabad 500032 Telangana;

Rational Labs P Ltd IDA Mallapur Plot 177 Hyderabad 500076 India;

Osmania Univ Raja Bahadur Venkata Rama Reddy Womens Coll Phart Hyderabad 500027 India;

Univ Hyderabad Sch Life Sci Dept Anim Biol Hyderabad 500046 India;

Rational Labs P Ltd IDA Mallapur Plot 177 Hyderabad 500076 India;

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原文格式 PDF
正文语种 eng
中图分类药学;
关键词
AMP analogs; AutoDock; FBPase; Free energy perturbation; Glide; GOLD; Molecular docking; SurflexDock;

机译：放大器模拟;自动汇集;FBPase;自由能量扰动;滑行;金;分子对接;SurflexDock;

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外文文献

1. Performance Evaluation of Docking Programs- Glide, GOLD, AutoDock & SurflexDock, Using Free Energy Perturbation Reference Data: A Case Study of Fructose-1, 6-bisphosphatase-AMP Analogs [J] . Reddy K. Kumar, Rathore R. S., Srujana P., Mini reviews in medicinal chemistry . 2020,第12期

机译：对接计划的性能评估 - 滑行，金，自动困难和冲击街，使用自由能量扰动参考数据：果糖-1,6-双磷酸酶-AMP类似物的案例研究
2. Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glide [J] . Matthew P. Repasky, Robert B. Murphy, Jay L. Banks, Journal of Computer-Aided Molecular Design . 2012,第6期

机译：在Astex和DUD数据集上评估的滑行程序的对接性能：完整的滑行SP结果集和选定结果，用于集成WaterMap和滑行的新评分功能
3. Minimum MD simulation length required to achieve reliable results in free energy perturbation calculations: Case study of relative binding free energies of fructose-1,6-bisphosphatase inhibitors [J] . Rathore R.S., Aparoy P., Reddanna P., Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 2011,第10期

机译：在自由能扰动计算中获得可靠结果所需的最小MD模拟长度：果糖1,6-双磷酸酶抑制剂的相对结合自由能的案例研究
4. Kinect V2 Performance Assessment in Daily-Life Gestures: Cohort Study on Healthy Subjects for a Reference Database for Automated Instrumental Evaluations on Neurological Patients [O] . Alessandro Scano, Andrea Chiavenna, Matteo Malosio, 2017

机译：日常手势中的Kinect V2性能评估：健康受试者的队列研究用于神经病患者自动工具评估的参考数据库
5. Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset [O] . Eddy Elisée, Vytautas Gapsys, Nawel Mele, 2019

机译：使用D3R大挑战4数据集的分子对接和自由能计算协议的性能评估

Performance Evaluation of Docking Programs- Glide, GOLD, AutoDock & SurflexDock, Using Free Energy Perturbation Reference Data: A Case Study of Fructose-1, 6-bisphosphatase-AMP Analogs

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