"NanoBRIDGES" software: open access tools to perform QSAR and nano-QSAR modeling

Pravin Ambure , Rahul Balasaheb Aher , Agnieszka Gajewicz , Tomasz Puzyn , Kunal Roy

Abstract

Nanotechnology is a branch of science and technology that comes with lots of industrial applications and potential benefits to the society. But the risk associated with the nanomaterials towards human health and environment is of major concern. Quantitative structure-activity relationship (QSAR) studies for modeling activities or properties of nanoparticles (nano-QSAR modeling) can be employed to study the factors governing the toxicity of nanomaterials. We have developed a variety of software tools under the NanoBRIDGES project (http://nanobridges.eu/) which will assist in performing QSAR and nano-QSAR modeling. These user friendly tools are standalone, and openly accessible from NanoBRIDGES official website (http://nanobridges.eu/software/), DTC laboratory website (http://dtclab.webs.com/software-tools) and Jadavpur University official website (http://teqip.jdvu.ac.in/QSAR_Tools/). In this paper, we have described the theoretical background of each software tool including its algorithm and its applicability in the nano-QSAR modeling.
Author Pravin Ambure
Pravin Ambure,,
-
, Rahul Balasaheb Aher
Rahul Balasaheb Aher,,
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, Agnieszka Gajewicz (FCh / DEChR / LECh)
Agnieszka Gajewicz,,
- Laboratory of Environmental Chemometrics
, Tomasz Puzyn (FCh / DEChR / LECh)
Tomasz Puzyn,,
- Laboratory of Environmental Chemometrics
, Kunal Roy
Kunal Roy,,
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Journal seriesChemometrics and Intelligent Laboratory Systems, ISSN 0169-7439, (A 35 pkt)
Issue year2015
Vol147
Pages1-13
Publication size in sheets0.6
Keywords in EnglishQSAR, nano-QSAR, software, open access
DOIDOI:10.1016/j.chemolab.2015.07.007
URL http://dx.doi.org/10.1016/j.chemolab.2015.07.007
Languageen angielski
Score (nominal)40
ScoreMinisterial score = 40.0, 20-12-2017, ArticleFromJournal
Ministerial score (2013-2016) = 40.0, 20-12-2017, ArticleFromJournal
Publication indicators WoS Impact Factor: 2015 = 2.217 (2) - 2015=2.595 (5)
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