(Q51615421)

8 April 2018

title

Computation of 3D queries for ROCS based virtual screens. (English)

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8 April 2018

author name string

Gregory J Tawa

series ordinal

1

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8 April 2018

J Christian Baber

series ordinal

2

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8 April 2018

Christine Humblet

series ordinal

3

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8 April 2018

publication date

26 September 2009

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8 April 2018

Journal of Computer - Aided Molecular Design

published in

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8 April 2018

volume

23

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8 April 2018

issue

12

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8 April 2018

page(s)

853-868

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8 April 2018

https://scigraph.springernature.com/pub.10.1007/s10822-009-9302-3

exact match

0 references

cites work

The meaning and use of the area under a receiver operating characteristic (ROC) curve

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Crossref

https://api.crossref.org/works/10.1007%2FS10822-009-9302-3

How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information

21 January 2018

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12 December 2020

The 2.6 angstrom crystal structure of a human A2A adenosine receptor bound to an antagonist

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Molecular shape and electrostatics in the encoding of relevant chemical information

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How to do an evaluation: pitfalls and traps

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12 December 2020

Assessing the performance of OMEGA with respect to retrieving bioactive conformations

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12 December 2020

Comparison of Shape-Matching and Docking as Virtual Screening Tools

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12 December 2020

Conformation mining: an algorithm for finding biologically relevant conformations

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12 December 2020

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12 December 2020

Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4

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High-resolution crystal structure of an engineered human beta2-adrenergic G protein-coupled receptor

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Assembly of protein tertiary structures from fragments with similar local sequences using simulated annealing and Bayesian scoring functions

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What do we know and when do we know it?

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Can we separate active from inactive conformations?

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Conformational analysis of drug-like molecules bound to proteins: an extensive study of ligand reorganization upon binding

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12 December 2020

Neighborhood behavior: a useful concept for validation of "molecular diversity" descriptors

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12 December 2020

A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction

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12 December 2020

Crystal structure of rhodopsin: A G protein-coupled receptor

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12 December 2020

PROSPECT II: protein structure prediction program for genome-scale applications.

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12 December 2020

Cheminformatics analysis and learning in a data pipelining environment

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12 December 2020

Reproducing the conformations of protein-bound ligands: a critical evaluation of several popular conformational searching tools

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12 December 2020

A comparison of ligand based virtual screening methods and application to corticotropin releasing factor 1 receptor

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12 December 2020

Modeling G protein-coupled receptors for structure-based drug discovery using low-frequency normal modes for refinement of homology models: application to H3 antagonists

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Using multiple structure alignments, fast model building, and energetic analysis in fold recognition and homology modeling

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Benchmarking sets for molecular docking

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12 December 2020

Do structurally similar ligands bind in a similar fashion?

1 reference

12 December 2020

10.1007/S10822-009-9302-3

Identifiers

DOI

1 reference

8 April 2018

DBLP publication ID

journals/jcamd/TawaBH09

1 reference

DBLP Dataset 2021-01-02

28 January 2021

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8 April 2018