(Q33357656)

26 July 2017

title

Exploiting ordered waters in molecular docking (English)

1 reference

26 July 2017

Niu Huang

1

0 references

author name string

Brian K Shoichet

series ordinal

2

1 reference

26 July 2017

language of work or name

English

0 references

publication date

5 August 2008

1 reference

Journal of Medicinal Chemistry

26 July 2017

published in

1 reference

26 July 2017

volume

51

1 reference

26 July 2017

issue

16

1 reference

26 July 2017

page(s)

4862-4865

1 reference

Molecular modeling of hydration in drug design.

26 July 2017

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2719016

Benchmarking sets for molecular docking

21 June 2018

1 reference

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Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes

21 June 2018

1 reference

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UCSF Chimera--a visualization system for exploratory research and analysis

21 June 2018

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Testing a flexible-receptor docking algorithm in a model binding site

21 June 2018

1 reference

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Predicting conserved water-mediated and polar ligand interactions in proteins using a K-nearest-neighbors genetic algorithm.

21 June 2018

1 reference

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Enzyme crystal structure in a neat organic solvent

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2719016

Docking ligands into flexible and solvated macromolecules. 1. Development and validation of FITTED 1.0.

21 June 2018

1 reference

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Classification of water molecules in protein binding sites.

31 October 2018

1 reference

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Physics-based scoring of protein-ligand complexes: enrichment of known inhibitors in large-scale virtual screening

31 October 2018

1 reference

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Modeling water molecules in protein-ligand docking using GOLD.

31 October 2018

1 reference

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Binding mode prediction of cytochrome p450 and thymidine kinase protein-ligand complexes by consideration of water and rescoring in automated docking.

31 October 2018

1 reference

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Automated docking to multiple target structures: incorporation of protein mobility and structural water heterogeneity in AutoDock

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2719016

The particle concept: placing discrete water molecules during protein-ligand docking predictions.

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2719016

Ligand-protein docking with water molecules

31 October 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/18680357

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

The role of waters in docking strategies with incremental flexibility for carbohydrate derivatives: heat-labile enterotoxin, a multivalent test case

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/18680357

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Analysis of ligand-bound water molecules in high-resolution crystal structures of protein-ligand complexes.

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/18680357

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1021/JM8006239

1 reference

26 July 2017

1 reference

26 July 2017

1 reference