(Q33253602)

24 July 2017

title

Automated protein-ligand crystallography for structure-based drug design (English)

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24 July 2017

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Wijnand T M Mooij

1

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24 July 2017

Michael J Hartshorn

2

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24 July 2017

Ian J Tickle

3

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24 July 2017

Andrew J Sharff

4

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24 July 2017

Marcel L Verdonk

5

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24 July 2017

Harren Jhoti

6

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24 July 2017

publication date

1 August 2006

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24 July 2017

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24 July 2017

volume

1

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24 July 2017

issue

8

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24 July 2017

page(s)

827-838

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Fragment-based lead discovery using X-ray crystallography.

24 July 2017

cites work

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https://api.crossref.org/works/10.1002%2FCMDC.200600074

7 January 2021

High-throughput protein crystallography and drug discovery.

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Automated crystal mounting and data collection for protein crystallography

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Current state of automated crystallographic data analysis.

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https://api.crossref.org/works/10.1002%2FCMDC.200600074

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PHENIX: building new software for automated crystallographic structure determination

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https://api.crossref.org/works/10.1002%2FCMDC.200600074

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Automated crystallographic system for high-throughput protein structure determination.

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Automated protein model building combined with iterative structure refinement

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AstexViewer: a visualisation aid for structure-based drug design

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Applications for macromolecular map interpretation: X-AUTOFIT, X-POWERFIT, X-BUILD, X-LIGAND, and X-SOLVATE

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https://api.crossref.org/works/10.1002%2FCMDC.200600074

7 January 2021

A new test set for validating predictions of protein-ligand interaction.

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https://api.crossref.org/works/10.1002%2FCMDC.200600074

7 January 2021

The Protein Data Bank

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https://api.crossref.org/works/10.1002%2FCMDC.200600074

7 January 2021

Automatic generation of 3D-atomic coordinates for organic molecules

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https://api.crossref.org/works/10.1002%2FCMDC.200600074

7 January 2021

Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

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Identification of novel p38alpha MAP kinase inhibitors using fragment-based lead generation.

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Application of fragment screening and fragment linking to the discovery of novel thrombin inhibitors.

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7 January 2021

The CCP4 suite: programs for protein crystallography

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7 January 2021

AMoRe: an automated package for molecular replacement

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7 January 2021

LIGSITE: automatic and efficient detection of potential small molecule-binding sites in proteins

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7 January 2021

Refinement of severely incomplete structures with maximum likelihood in BUSTER-TNT

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7 January 2021

Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures

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7 January 2021

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

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7 January 2021

Optimization of parameters for semiempirical methods I. Method

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https://api.crossref.org/works/10.1002%2FCMDC.200600074

7 January 2021

Development and validation of a genetic algorithm for flexible docking

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https://api.crossref.org/works/10.1002%2FCMDC.200600074

7 January 2021

Improved protein-ligand docking using GOLD

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https://api.crossref.org/works/10.1002%2FCMDC.200600074

7 January 2021

Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes.

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https://api.crossref.org/works/10.1002%2FCMDC.200600074

7 January 2021

Flexible docking using Tabu search and an empirical estimate of binding affinity.

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https://api.crossref.org/works/10.1002%2FCMDC.200600074

7 January 2021

[23] Bayesian statistical viewpoint on structure determination: Basic concepts and examples

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https://api.crossref.org/works/10.1002%2FCMDC.200600074

7 January 2021

Improved Fourier coefficients for maps using phases from partial structures with errors

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https://api.crossref.org/works/10.1002%2FCMDC.200600074

7 January 2021

Identifiers

DOI

10.1002/CMDC.200600074

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24 July 2017

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