ANN and GMDH Algorithms in QSAR Analyses of Reactivation Potency for Acetylcholinesterase Inhibited by VX Warfare Agent
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F17%3A50013731" target="_blank" >RIV/62690094:18450/17:50013731 - isvavai.cz</a>
Result on the web
<a href="https://link.springer.com/chapter/10.1007/978-3-319-67077-5_17" target="_blank" >https://link.springer.com/chapter/10.1007/978-3-319-67077-5_17</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/978-3-319-67077-5_17" target="_blank" >10.1007/978-3-319-67077-5_17</a>
Alternative languages
Result language
angličtina
Original language name
ANN and GMDH Algorithms in QSAR Analyses of Reactivation Potency for Acetylcholinesterase Inhibited by VX Warfare Agent
Original language description
Successful development of novel drugs requires a close cooperation of experimental subjects, such as chemistry and biology, with theoretical disciplines in order to confidently design new chemical structures eliciting the desired therapeutic effects. Herein, especially quantitative structure-activity relationships (QSAR) as correlation models may elucidate which molecular features are significantly associated with enhancing a specific biological activity. In the present study, QSAR analyses of 30 pyridinium aldoxime reactivators for VX-inhibited rat acetylcholinesterase (AChE) were performed using the group method of data handling (GMDH) approach. The self-organizing polynomial networks based on GMDH were compared with multilayer perceptron networks (MPN) trained by 10 different algorithms. The QSAR models developed by GMHD and MPN were critically evaluated and proposed for further utilization in drug development.
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
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OECD FORD branch
10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
Computational Collective Intelligence
ISBN
978-3-319-67076-8
ISSN
0302-9743
e-ISSN
neuvedeno
Number of pages
11
Pages from-to
171-181
Publisher name
Springer
Place of publication
Cham
Event location
Nicosia, Cyprus
Event date
Sep 27, 2017
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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