UGC Approved Journal no 63975(19)

ISSN: 2349-5162 | ESTD Year : 2014
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Published in:

Volume 5 Issue 3
March-2018
eISSN: 2349-5162

UGC and ISSN approved 7.95 impact factor UGC Approved Journal no 63975

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Published Paper ID:
JETIR1803200


Registration ID:
180800

Page Number

1054-1059

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Title

THE EFFECTIVENESS OF NORMALIZED MOLECULAR DESCRIPTORS IN PREDICTING THE DRUGLIKENESS OF MOLECULES

Abstract

Among the various routines adopted in the drug development process, computer based screening of potential candidate drug molecules is an important processing stage. The goal of screening is to identify suitable lead molecules and to subject them into the further stages of drug development. The screening could be made fast and reliable by making use of numerical data derived from the candidate molecules and by employing machine learning algorithms like support vector machine. The aim of the work is to map the structure based molecular descriptors in to a high dimensional feature space and to subsequently carry out a linear regression in the feature space. Normalized data sets, in the scaled range between zero and one, are quite effective in the pre-processing stages of machine learning algorithms. Hence, in this work such normalized molecular structure descriptors are used to standardize the independent descriptor data sets of candidate molecules. The molecules belong to anticonvulsant category and the efficiency of anova, polynomial and radial kernels are studied. The results of the prediction are compared with the predictions made by the use of directly derived descriptors, normalized ones and with the predictions made by drug mint, a webserver tool.

Key Words

Virtual screening; SVM; anova; polynomial; radial kernels.

Cite This Article

"THE EFFECTIVENESS OF NORMALIZED MOLECULAR DESCRIPTORS IN PREDICTING THE DRUGLIKENESS OF MOLECULES ", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.5, Issue 3, page no.1054-1059, March-2018, Available :http://www.jetir.org/papers/JETIR1803200.pdf

ISSN


2349-5162 | Impact Factor 7.95 Calculate by Google Scholar

An International Scholarly Open Access Journal, Peer-Reviewed, Refereed Journal Impact Factor 7.95 Calculate by Google Scholar and Semantic Scholar | AI-Powered Research Tool, Multidisciplinary, Monthly, Multilanguage Journal Indexing in All Major Database & Metadata, Citation Generator

Cite This Article

"THE EFFECTIVENESS OF NORMALIZED MOLECULAR DESCRIPTORS IN PREDICTING THE DRUGLIKENESS OF MOLECULES ", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.5, Issue 3, page no. pp1054-1059, March-2018, Available at : http://www.jetir.org/papers/JETIR1803200.pdf

Publication Details

Published Paper ID: JETIR1803200
Registration ID: 180800
Published In: Volume 5 | Issue 3 | Year March-2018
DOI (Digital Object Identifier):
Page No: 1054-1059
Country: Tiruchirappalli, TamilNadu, India .
Area: Engineering
ISSN Number: 2349-5162
Publisher: IJ Publication


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