MedusaDock 2.0: Efficient and Accurate Protein-Ligand Docking with Constraints

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Molecular docking is the key ingredient of virtual drug screening, a promising and cost-effective approach for finding new drugs. A critical limitation of this approach is the inadequate sampling efficiency of both ligand and/or receptor conformations for finding the lowest energy bound state. To circumvent this limitation, we develop a protein-ligand docking methodology capable of incorporating structural constraints, experimentally derived or theoretically predicted, to improve accuracy and efficiency. We develop a web server with a user-friendly online graphical interface as a platform for accurate and efficient protein-ligand molecule docking.

Original languageEnglish (US)
Pages (from-to)2509-2515
Number of pages7
JournalJournal of Chemical Information and Modeling
Volume59
Issue number6
DOIs
StatePublished - Jun 24 2019

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Ligands
drug
Proteins
efficiency
energy
Pharmaceutical Preparations
Interfaces (computer)
Conformations
Screening
methodology
Servers
costs
Sampling
Molecules
Costs

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications
  • Library and Information Sciences

Cite this

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title = "MedusaDock 2.0: Efficient and Accurate Protein-Ligand Docking with Constraints",
abstract = "Molecular docking is the key ingredient of virtual drug screening, a promising and cost-effective approach for finding new drugs. A critical limitation of this approach is the inadequate sampling efficiency of both ligand and/or receptor conformations for finding the lowest energy bound state. To circumvent this limitation, we develop a protein-ligand docking methodology capable of incorporating structural constraints, experimentally derived or theoretically predicted, to improve accuracy and efficiency. We develop a web server with a user-friendly online graphical interface as a platform for accurate and efficient protein-ligand molecule docking.",
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MedusaDock 2.0 : Efficient and Accurate Protein-Ligand Docking with Constraints. / Wang, Jian; Dokholyan, Nikolay.

In: Journal of Chemical Information and Modeling, Vol. 59, No. 6, 24.06.2019, p. 2509-2515.

Research output: Contribution to journalArticle

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T2 - Efficient and Accurate Protein-Ligand Docking with Constraints

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AU - Dokholyan, Nikolay

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