Searching for drug scaffolds with 3D pharmacophores and neural network ensembles

Steffen Renner; Mirko Hechenberger; Tobias Noeske; Alexander Böcker; Claudia Jatzke; Michael Schmuker; Christopher G Parsons; Tanja Weil; Gisbert Schneider

doi:10.1002/anie.200604125

Searching for drug scaffolds with 3D pharmacophores and neural network ensembles

Steffen Renner, Mirko Hechenberger, Tobias Noeske, Alexander Böcker, Claudia Jatzke, Michael Schmuker, Christopher G Parsons, Tanja Weil, Gisbert Schneider

Research output: Contribution to journal › Article › peer-review

21 Citations (Scopus)

Abstract

No longer lost in space: A virtual screening approach for the mapping of chemical space using supervised and unsupervised neural networks is presented. Novel scaffolds of allosteric antagonists for mGluR 5 were identified in regions of chemical space that were not covered by active molecules from the training set.

Original language	English
Pages (from-to)	5336-9
Number of pages	4
Journal	Angewandte Chemie International Edition
Volume	46
Issue number	28
DOIs	https://doi.org/10.1002/anie.200604125
Publication status	Published - 2 Jul 2007

Keywords

Animals
Humans
Molecular Structure
Neural Networks (Computer)
Pharmaceutical Preparations
Receptors, Glutamate

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10.1002/anie.200604125

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title = "Searching for drug scaffolds with 3D pharmacophores and neural network ensembles",

abstract = "No longer lost in space: A virtual screening approach for the mapping of chemical space using supervised and unsupervised neural networks is presented. Novel scaffolds of allosteric antagonists for mGluR 5 were identified in regions of chemical space that were not covered by active molecules from the training set.",

keywords = "Animals, Humans, Molecular Structure, Neural Networks (Computer), Pharmaceutical Preparations, Receptors, Glutamate",

author = "Steffen Renner and Mirko Hechenberger and Tobias Noeske and Alexander B{\"o}cker and Claudia Jatzke and Michael Schmuker and Parsons, {Christopher G} and Tanja Weil and Gisbert Schneider",

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AU - Renner, Steffen

AU - Hechenberger, Mirko

AU - Noeske, Tobias

AU - Böcker, Alexander

AU - Jatzke, Claudia

AU - Schmuker, Michael

AU - Parsons, Christopher G

AU - Weil, Tanja

AU - Schneider, Gisbert

PY - 2007/7/2

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AB - No longer lost in space: A virtual screening approach for the mapping of chemical space using supervised and unsupervised neural networks is presented. Novel scaffolds of allosteric antagonists for mGluR 5 were identified in regions of chemical space that were not covered by active molecules from the training set.

KW - Animals

KW - Humans

KW - Molecular Structure

KW - Neural Networks (Computer)

KW - Pharmaceutical Preparations

KW - Receptors, Glutamate

U2 - 10.1002/anie.200604125

DO - 10.1002/anie.200604125

M3 - Article

C2 - 17604383

SN - 1433-7851

VL - 46

SP - 5336

EP - 5339

JO - Angewandte Chemie International Edition

JF - Angewandte Chemie International Edition

IS - 28

ER -

Searching for drug scaffolds with 3D pharmacophores and neural network ensembles

Abstract

Keywords

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