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
Copyright© Bentham Science Publishers; For any queries, please email at epubbenthamscience.net..
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.
METHODS: Free energy perturbation (FEP) method, which provides the most accurate relative binding free energy values were earlier used to calculate free energies of many ligands for several important drug targets including Fructose-1,6-BisphosPhatase (FBPase). The availability of abundant structural and experimental binding affinity data for FBPase inhibitors provided an ideal system to evaluate four widely used docking programs, AutoDock, Glide, GOLD and SurflexDock, distinct from earlier comparative evaluation studies.
RESULTS: The analyses suggested that, considering various parameters such as docking pose, scoring and ranking accuracy, sensitivity analysis and newly introduced relative ranking score, Glide provided reasonably consistent results in all respects for the system studied in the present work. Whereas GOLD and AutoDock also demonstrated better performance, AutoDock results were found to be significantly superior in terms of scoring accuracy compared to the rest.
CONCLUSION: Present analysis serves as a useful guide for researchers working in the field of lead optimization and for developers in upgradation of the docking programs.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2020 |
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| Erschienen: |
2020 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:20 |
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| Enthalten in: |
Mini reviews in medicinal chemistry - 20(2020), 12 vom: 01., Seite 1179-1187 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Reddy, K Kumar [VerfasserIn] |
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| Links: |
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| Themen: |
415SHH325A |
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| Anmerkungen: |
Date Completed 03.02.2021 Date Revised 03.02.2021 published: Print Citation Status MEDLINE |
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| doi: |
10.2174/1389557520666200526183353 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM310415616 |
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| 100 | 1 | |a Reddy, K Kumar |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Performance Evaluation of Docking Programs- Glide, GOLD, AutoDock & SurflexDock, Using Free Energy Perturbation Reference Data |b A Case Study of Fructose-1, 6-bisphosphatase-AMP Analogs |
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| 500 | |a Date Revised 03.02.2021 | ||
| 500 | |a published: Print | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a Copyright© Bentham Science Publishers; For any queries, please email at epubbenthamscience.net. | ||
| 520 | |a 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 | ||
| 520 | |a METHODS: Free energy perturbation (FEP) method, which provides the most accurate relative binding free energy values were earlier used to calculate free energies of many ligands for several important drug targets including Fructose-1,6-BisphosPhatase (FBPase). The availability of abundant structural and experimental binding affinity data for FBPase inhibitors provided an ideal system to evaluate four widely used docking programs, AutoDock, Glide, GOLD and SurflexDock, distinct from earlier comparative evaluation studies | ||
| 520 | |a RESULTS: The analyses suggested that, considering various parameters such as docking pose, scoring and ranking accuracy, sensitivity analysis and newly introduced relative ranking score, Glide provided reasonably consistent results in all respects for the system studied in the present work. Whereas GOLD and AutoDock also demonstrated better performance, AutoDock results were found to be significantly superior in terms of scoring accuracy compared to the rest | ||
| 520 | |a CONCLUSION: Present analysis serves as a useful guide for researchers working in the field of lead optimization and for developers in upgradation of the docking programs | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a AMP analogs | |
| 650 | 4 | |a AutoDock | |
| 650 | 4 | |a FBPase | |
| 650 | 4 | |a Free energy perturbation | |
| 650 | 4 | |a GOLD | |
| 650 | 4 | |a Glide | |
| 650 | 4 | |a Molecular docking | |
| 650 | 4 | |a SurflexDock | |
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| 650 | 7 | |a Adenosine Monophosphate |2 NLM | |
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| 700 | 1 | |a Reddy, C Ravikumar |e verfasserin |4 aut | |
| 700 | 1 | |a Sumakanth, M |e verfasserin |4 aut | |
| 700 | 1 | |a Reddanna, Pallu |e verfasserin |4 aut | |
| 700 | 1 | |a Reddy, M Rami |e verfasserin |4 aut | |
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