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首页> 外文期刊>Chemical biology and drug design >QSAR Models for Toxicity of Organic Substances to Daphnia magna Built up by Using the CORAL Freeware
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QSAR Models for Toxicity of Organic Substances to Daphnia magna Built up by Using the CORAL Freeware

机译：通过使用CORAL免费软件建立的有机物对水蚤的毒性QSAR模型

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摘要

CORAL (CORrelations And Logic, http://www.insilico. eu/coral/) is a freeware available on the Internet. This freeware is designed to build up quantitative structure - property ? activity relationships. The molecular structure for CORAL should be represented by the simplified molecular input line entry system (SMILES). Optimal descriptors calculated with SMILES are a mathematical function of the presence or absence of SMILES elements. The essence of this approach is the calculation of correlation weights for each element or combination of the elements by the Monte Carlo method. These coefficients serve to calculate the descriptors correlated with the endpoint for the training set, hoping that this correlation will also hold for the external test set. These descriptors can be improved by taking into account global physicochemical situations in molecules. An example of the physicochemical situation is the presence of oxygen and nitrogen. One can calculate these situations with SMILES and represent them by combining 0 (absence) and 1 (presence). The involving in the modelling of correlation weights of aforementioned physicochemical situations gave improvement in accuracy of models of toxicity to Daphnia magna for test set: n_(test) = 75, r~2 = 0.7322, r~2 _(pred) = 0.7193, r~2 m = 0.6549 (without correlation weights of the physicochemical situations); and n_(test) = 75, r~2 = 0.7897, r~2 _(pred) = 0.7790, r~2 _m = 0.6850 (with aforementioned correlation weights of physicochemical situations).
机译：CORAL（相关性和逻辑，http：//www.insilico.eu/coral/）是Internet上的免费软件。这个免费软件旨在建立定量结构-属性？活动关系。 CORAL的分子结构应以简化的分子输入线输入系统（SMILES）表示。使用SMILES计算的最佳描述符是存在或不存在SMILES元素的数学函数。这种方法的本质是通过蒙特卡洛方法为每个元素或元素组合计算相关权重。这些系数用于计算与训练集的端点相关的描述符，希望这种相关性也适用于外部测试集。通过考虑分子中的整体物理化学情况，可以改进这些描述符。物理化学情况的一个例子是氧气和氮气的存在。可以使用SMILES计算这些情况，并通过组合0（不存在）和1（存在）来表示它们。上述理化情况相关权重的建模使测试集对水蚤的毒性模型的准确性有所提高：n_（test）= 75，r〜2 = 0.7322，r〜2 _（pred）= 0.7193， r〜2 m = 0.6549（不考虑物理化学情况的相关权重）;并且n_（test）＝ 75，r〜2 ＝ 0.7897，r〜2_（pred）＝ 0.7790，r〜2_m ＝ 0.6850（具有上述物理化学情况的相关权重）。

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