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

被引：138

作者：

Ambure, Pravin ^{[1
]}

Aher, Rahul Balasaheb ^{[1
]}

Gajewicz, Agnieszka ^{[2
]}

Puzyn, Tomasz ^{[2
]}

Roy, Kunal ^{[1
]}

机构：

[1] Jadavpur Univ, Dept Pharmaceut Technol, Drug Theoret & Cheminformat Lab, Kolkata 700032, India

[2] Univ Gdansk, Inst Environm & Human Hlth Protect, Lab Environm Chemometr, Fac Chem, PL-80308 Gdansk, Poland

来源：

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS | 2015年 / 147卷

关键词：

QSAR; Nano-QSAR; Software; Open access; NANOPARTICLES; NANOMATERIALS; DESCRIPTORS; METRICS; REPRESENTATIVITY; CYTOTOXICITY; CALIBRATION; DEFINITION; VALIDATION; SELECTION;

D O I：

10.1016/j.chemolab.2015.07.007

中图分类号：

TP [自动化技术、计算机技术];

学科分类号：

080201 [机械制造及其自动化];

摘要：

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. 0 2015 Elsevier B.V. All rights reserved.

引用

页码：1 / 13

页数：13

共 41 条

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First Report on Two-Fold Classification of Plasmodium falciparum Carbonic Anhydrase Inhibitors Using QSAR Modeling Approaches [J].