+ Site Statistics
+ Resolve Accession
+ Subscribe to Site Feeds
EurekaMag Most Shared ContentMost Shared
EurekaMag PDF Full Text ContentPDF Full Text
+ PDF Full Text
Request PDF Full TextRequest PDF Full Text
Submit PDF Full TextSubmit PDF Full Text
+ Follow Us
Follow on FacebookFollow on Facebook
Follow on TwitterFollow on Twitter
Follow on Google+Follow on Google+
Follow on LinkedInFollow on LinkedIn

+ Translate

The use of artificial neural networks in QSAR

, : The use of artificial neural networks in QSAR. Pesticide Science 36(2): 161-170

Artificial neural networks (ANN) have their origins in efforts to produce computer models of the information processing that takes place in the brain. They have found application in a wide variety of fields such as image analysis of facial features, traffic management of underground station platforms, hand-writing verification of cheques, stock market predictions, etc. They have also been applied to computer-aided molecular design, notably protein structure prediction, and more recently ANN have been used to perform statistical tasks such as discriminant analysis and multiple linear regression in the investigation of Quantitative Structure-Activity Relationships (QSAR). We have begun a study of the properties of ANN when used to perform such multivariate statistical analyses. The most popular network used in QSAR-type applications is the multi-layer feed-forward network, also known as the back propagation multi-layer perceptron (MLP). The approaches of MLP and multiple linear regression to modelling are discussed. In order to give some insight into the operation of MLP networks we have carried out experiments with artificial data. Finally, we report two examples of MLP in computer-aided design, a QSAR analysis and the prediction of secondary protein structure.

Order PDF Full Text


Click here to order any other PDF Full Text

Accession: 002530167

DOI: 10.1002/ps.2780360212

Download PDF Full Text: The use of artificial neural networks in QSAR

Submit PDF Full Text

No spam - Every submission is manually reviewed

Due to poor quality, we do not accept files from Researchgate

Submitted PDF Full Texts will always be free for everyone
(We only charge for PDFs that we need to acquire)

Select a PDF file:

Other references

Pepiński, W.; Niemcunowicz-Janica, A.; Skawrońska, Młgorzata.; Aleksandrowicz-Bukin, M., 2010: Polymorphism of 11 non-CODIS STRs in a population sample of ethnic minority of Polish Tatars residing in northeastern Poland. Population genetic data for 11 STRs included in the Humantype Chimera kit were obtained by multiplex PCR and subsequent automated fluorescent detection (ABI 310) from a sample of 125 unrelated individuals of ethnic minority of Polish Tatars residi...

Allen, T.W.; Workneh, F.; Steddom, K.C.; Peterson, G.L.; Rush, C.M., 2008: The influence of tillage on dispersal of Tilletia indica teliospores from a concentrated point source. A study was conducted to determine the impact of tillage on dispersal of Tilletia indica teliospores from a concentrated point Source in Arizona. The infested Source was created using a 300-ml teliospore suspension, containing approximately 9.0 x...

Anonymous, 1997: National Council studies continued competence. Committee develops Personal Accountability Profile. Issues ) 18(2): 8-10

Eyler, J.M.; Smith, R.A., 1980: The conversion of Angus Smith: the changing role of chemistry and biology in sanitary science, 1850-1880. Bulletin of the History of Medicine 54(2): 216-234

Rone, V.; Kavats, Y.-E.K.yvma, D.; Baumanis, I., 1977: Components of the inheritane of quantitative characters in panmictic dipoid populations. Soviet genetics: (Transl 1977), 13 (5) 545-553

Leuenberger, Beat-Ernst, 2002: The South American Opuntia ser. Armatae (= O. ser. Elatae) (Cactaceae). The history and circumscription of Opuntia ser. Armatae K.Schumann and O. ser. Elatae Britton and Rose are briefly discussed. Opuntia ser. Armatae is lectotypified with O. monacantha and takes precedence over O. ser. Elatae. The names of 22 taxa f...

Sun Robert; Sung Quo Cheng, 1999: Late Quaternary structure in Chaikang, southwestern Taiwan by shallow seismics. The surface topographic feature of the Chaikang area, southwestern Taiwan is an alluvial plain with minor relief. Within an identifiable depth of nearly 400 m, high-resolution seismic profiles show that the shallow strata here are all horizontal,...

Al-Khatib, I.A., 2014: Problems of management of medical solid waste at primary health care centres in the Palestinian Territory and their remedial measures. La présente étude visait à examiner la gestion des déchets médicaux solides générés par les centres de soins de santé primaires des gouvernorats de Naplouse et de Salfit, en Cisjordanie (Palestine). Nous avons interrogé 190 personnels de...

Naumann, A.; Horst, W.J., 2003: Effect of aluminium supply on aluminium uptake, translocation and blueing of Hydrangea macrophylla (Thunb.) Ser. cultivars in a peatclay substrate. The aluminium (Al) accumulator Hydrangea macrophylla (H. m.) is extremely Al-resistant compared with other plant species. Sufficient transport of Al into the flowers is essential to achieve the desired colour change from original pink to blue by c...

Lai Zhaosheng, 1984: The dielectric thermal analysis of minerals at microwave frequencies. About thirty minerals, including hematite, pyrite, cassiterite, etc. have been analyzed. The results indicate that the dielectric properties of minerals are temperature-dependent, and also related to their geological environments. Moreover, their...