Docking and scoring in virtual screening for drug discovery: methods and applications

No abstract is available for this paper.

• Publication year

  2004

• Venue

  Nature reviews. Drug discovery

• Publication date

  2004-11-01

• Fields of study

  Biology, Medicine, Chemistry, Computer Science

• Identifiers
  DOI 10.1038/nrd1549PMID 15520816
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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• Lessons in molecular recognition: the effects of ligand and protein flexibility on molecular docking accuracy.

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• Evaluation of docking performance: comparative data on docking algorithms.

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• Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy.

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  2003cited by this paper
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  2003cited by this paper
• Gaussian docking functions.

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• Acknowledgements

  2003cited by this paper
• Discovery of a potent and selective protein kinase CK2 inhibitor by high-throughput docking.

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• Analysis and optimization of structure-based virtual screening protocols. (3). New methods and old problems in scoring function design.

  2003cited by this paper
• Kinases, homology models, and high throughput docking.

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• Shape signatures: a new approach to computer-aided ligand- and receptor-based drug design.

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• Identification of novel inhibitors of BCR-ABL tyrosine kinase via virtual screening.

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• Analysis and optimization of structure-based virtual screening protocols. 2. Examination of docked ligand orientation sampling methodology: mapping a pharmacophore for success.

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• The Protein Data Bank and structural genomics

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• SYNOPSIS: SYNthesize and OPtimize System in Silico.

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• Further development and validation of empirical scoring functions for structure-based binding affinity prediction

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