Neural networks as data mining tools in drug design

Gasteiger, Johann; Teckentrup, Andreas; Terfloth, Lothar; Spycher, Simon

doi:10.1002/poc.597

Cited by 60 publications

(50 citation statements)

References 18 publications

(9 reference statements)

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“…Each contribution of descriptor for the classification of SLs according to their anti-HCV activity [40].…”

Section: Self-organizing Maps Generated By Selected Descriptors In Mlrmentioning

confidence: 99%

Sesquiterpene Lactones with Anti-Hepatitis C Virus Activity Using Molecular Descriptors

Rossini

Scotti²,

Correia³

et al. 2012

LDDD

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Hepatitis C is a worldwide public health problem. The available therapies are limited by their partial effectiveness and with meaningful side-effects. Sesquiterpene lactones (SLs) are a group of natural products with a wide variety of chemical structures and biological activities associated. There are few studies about the influence of the molecular structure of SLs for the anti-hepatitis C virus activity. In the present work, SLs are investigated in a subgenomic RNA replicon assay system and were analyzed using multiple linear regression along with self-organizing maps with DRAGON descriptors in order to identify the structural requirements for their biological activity and to predict the inhibitory potency of SLs. Characteristics such as stereochemistry and electronic effects demonstrated to be important for their anti-HCV activity, and the SOM produced a clear separation betwenn active and inactive compounds. Therefore, it is possible to use this map as a filter for virtual screening to predict the anti-HCV activity of SLs.

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“…Each contribution of descriptor for the classification of SLs according to their anti-HCV activity [40].…”

Section: Self-organizing Maps Generated By Selected Descriptors In Mlrmentioning

confidence: 99%

Sesquiterpene Lactones with Anti-Hepatitis C Virus Activity Using Molecular Descriptors

Rossini

Scotti²,

Correia³

et al. 2012

LDDD

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“…Therefore, this method can be used for similarity perception. Self-organizing maps were introduced by Kohonen [24] and their application in drug design and in industrial pharmaceutical research was reviewed in several publications [9,43,44]. SONNIA [25] version 4.2 was used within this study to train the SOM and counter propagation neural networks [32,[45][46][47].…”

Section: Self-organizing Neural Network and Counterpropagation Neuramentioning

confidence: 99%

“…descriptors, known to act as ligands or non-ligands [5][6][7][8]. In the data mining process, the correlation of these structural characteristics with the biological activity of a representative number of defined objects is used to extract knowledge from a large set of data in order to make predictions of new events [9].…”

Section: Introductionmentioning

confidence: 99%

Applications of Integrated Data Mining Methods to Exploring Natural Product Space for Acetylcholinesterase Inhibitors

Schuster

Kern²,

Hristozov³

et al. 2010

CCHTS

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Nature, especially the plant kingdom, is a rich source for novel bioactive compounds that can be used as lead compounds for drug development. In order to exploit this resource, the two neural network-based virtual screening techniques novelty detection with self-organizing maps (SOMs) and counterpropagation neural network were evaluated as tools for efficient lead structure discovery. As application scenario, significant descriptors for acetylcholinesterase (AChE) inhibitors were determined and used for model building, theoretical model validation, and virtual screening. Top-ranked virtual hits from both approaches were docked into the AChE binding site to approve the initial hits. Finally, in vitro testing of selected compounds led to the identification of forsythoside A and (+)-sesamolin as novel AChE inhibitors.

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“…• Neural networks as data mining tools in drug design [Gasteiger 2003] • An introduction to bio-inspired artificial neural network architectures [Fasel 2003 Some of these papers not only discuss the employment of neural networks in a particular application domain, but also consider the V&V implications that their use raises for that application domain [Smith 2003;.…”

Section: Mission-critical and Safety-critical Applicationsmentioning

confidence: 99%

Methods and Procedures for the Verification and Validation of Artificial Neural Networks

Taylor¹

2006

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Neural networks as data mining tools in drug design

Cited by 60 publications

References 18 publications

Sesquiterpene Lactones with Anti-Hepatitis C Virus Activity Using Molecular Descriptors

Sesquiterpene Lactones with Anti-Hepatitis C Virus Activity Using Molecular Descriptors

Applications of Integrated Data Mining Methods to Exploring Natural Product Space for Acetylcholinesterase Inhibitors

Methods and Procedures for the Verification and Validation of Artificial Neural Networks

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