Structure-based activity prediction for an enzyme of unknown function (Q24642801)

5

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Frank M Raushel

7

object named as

Frank M Raushel

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author name string

Johannes C Hermann

1

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Ricardo Marti-Arbona

2

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Alexander A Fedorov

3

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Elena Fedorov

4

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Brian K Shoichet

Hierarchical docking of databases of multiple ligand conformations

6

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language of work or name

English

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publication date

16 August 2007

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published in

Nature

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volume

448

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issue

7155

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page(s)

775-9

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cites work

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Can sequence determine function?

7 April 2017

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7 April 2017

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ZINC--a free database of commercially available compounds for virtual screening

7 April 2017

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A model binding site for testing scoring functions in molecular docking

7 April 2017

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7 April 2017

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Likelihood-enhanced fast rotation functions

7 April 2017

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Crystallography & NMR System: A New Software Suite for Macromolecular Structure Determination

22 April 2017

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Synthesis of 5'-methylthio coformycins: specific inhibitors for malarial adenosine deaminase

22 April 2017

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Resolution of chiral phosphate, phosphonate, and phosphinate esters by an enantioselective enzyme library

27 September 2017

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Virtual ligand screening: strategies, perspectives and limitations

27 September 2017

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Leveraging enzyme structure-function relationships for functional inference and experimental design: the structure-function linkage database

27 September 2017

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Screening drug-like compounds by docking to homology models: a systematic study.

27 September 2017

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Enzymatic transition states and transition state analogues

27 September 2017

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Structural and catalytic diversity within the amidohydrolase superfamily

27 September 2017

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Docking: successes and challenges

27 September 2017

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Virtual screening against highly charged active sites: identifying substrates of alpha-beta barrel enzymes

27 September 2017

1 reference

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Virtual screening of chemical libraries

27 September 2017

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The many roles of computation in drug discovery

27 September 2017

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Prediction of protein function from protein sequence and structure

27 September 2017

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Nuclear hormone receptor targeted virtual screening

27 September 2017

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Intrinsic errors in genome annotation

27 September 2017

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Computer simulations of enzyme catalysis: finding out what has been optimized by evolution.

27 September 2017

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An evolutionary treasure: unification of a broad set of amidohydrolases related to urease

27 September 2017

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S-adenosylhomocysteine metabolism in Streptomyces flocculus

27 September 2017

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Modelling of factor Xa-inhibitor complexes: a computational flexible docking approach

27 September 2017

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Ligand selectivity and competition between enzymes in silico

30 May 2018

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Molecular mechanisms of antibiotic resistance: QM/MM modelling of deacylation in a class A beta-lactamase

21 January 2018

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Transition state docking: a probe for noncovalent catalysis in biological systems. Application to antibody-catalyzed ester hydrolysis

21 January 2018

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Predicting substrates by docking high-energy intermediates to enzyme structures

21 January 2018

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Orientational sampling and rigid-body minimization in molecular docking revisited: on-the-fly optimization and degeneracy removal

21 January 2018

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Virtual screening against metalloenzymes for inhibitors and substrates

21 January 2018

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A geometric approach to macromolecule-ligand interactions

21 January 2018

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Discovering New Classes of Brugia malayi Asparaginyl-tRNA Synthetase Inhibitors and Relating Specificity to Conformational Change

21 January 2018

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Calculation of electrostatic potentials in an enzyme active site

21 January 2018

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https://api.crossref.org/works/10.1038%2FNATURE05981

Errors in genome annotation

21 January 2018

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PubMed

https://pubmed.ncbi.nlm.nih.gov/17603473

12 December 2020

inferred from PubMed ID database lookup

Automated docking with grid-based energy evaluation

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https://api.crossref.org/works/10.1038%2FNATURE05981

7 January 2021

A colorimetric method for determining low concentrations of mercaptans

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https://api.crossref.org/works/10.1038%2FNATURE05981

7 January 2021

6 Statistical analysis of enzyme kinetic data

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https://api.crossref.org/works/10.1038%2FNATURE05981

7 January 2021

Processing of X-ray diffraction data collected in oscillation mode

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https://api.crossref.org/works/10.1038%2FNATURE05981

7 January 2021

Diffraction methods for biological macromolecules. Interactive computer graphics: FRODO

1 reference

https://api.crossref.org/works/10.1038%2FNATURE05981

7 January 2021