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“NanoBRIDGES” software: Open access tools to perform QSAR and nano-QSAR modeling

2015; Elsevier BV; Volume: 147; Linguagem: Inglês

10.1016/j.chemolab.2015.07.007

1873-3239

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

Chemistry and Chemical Engineering

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.