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Review recent computational applications of the AutoDock program suite and outline feature enhancements included in the updated release.

January 1, 1996Journal of Molecular RecognitionOpen Access

Automated docking of flexible ligands: Applications of autodock

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Authors

DGDavid S. GoodsellRutgers, The State University of New Jersey GMGarrett M. MorrisUniversity of Oxford AOArthur J. OlsonScripps Research Institute

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Implication

Methodological review demonstrates automated docking of flexible ligands to macromolecular targets, highlighting enhanced conformational search and rapid grid-based energy calculations.

Key Points

Review recent computational applications of the AutoDock program suite and outline feature enhancements included in the updated release.
Coupled simulated annealing algorithms for flexible ligand conformational searches with rapid grid-based energy evaluation methods.
Modeled interactions between small, flexible chemical ligands and macromolecular targets with known three-dimensional structures.
Demonstrated successful prediction of bound ligand conformations across diverse macromolecular binding sites.
Provided software updates that improve conformational search efficiency and grid-based energy computation performance.

Cite This Study

Goodsell et al. (1996) studied this question.

synapsesocial.com/papers/69df6e0135659245ec614e63 https://doi.org/10.1002/(sici)1099-1352(199601)9:1<1::aid-jmr241>3.0.co;2-6

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Implication

Methodological review demonstrates automated docking of flexible ligands to macromolecular targets, highlighting enhanced conformational search and rapid grid-based energy calculations.

Automated docking of flexible ligands: Applications of autodock

Discussion

Member takes

Implication

Key Points

Cite This Study

Automated docking of flexible ligands: Applications of autodock

Discussion

Member takes

Implication

Key Points

Cite This Study

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