We present a novel Java‐based program denominated PeptiDesCalculator for computing peptide descriptors. These descriptors include: redefinitions of known protein parameters to suite the peptide domain, generalization schemes for the global descriptions of peptide characteristics, as well as empirical descriptors based on experimental evidence on peptide stability and interaction propensity. The PeptiDesCalculator software provides a user‐friendly Graphical User Interface (GUI) and is parallelized to maximize the use of computational resources available in current work stations. The PeptiDesCalculator indices are employed in modeling 8 peptide bioactivity endpoints demonstrating satisfactory behavior. Moreover, we compare the performance of a support vector machine (SVM) classifier built using 15 PeptiDesCalculator indices with that of a recently reported deep neural network (DNN) antimicrobial activity classifier, demonstrating comparable test set performance notwithstanding the remarkably lower degree of freedom for the former. This software will facilitate the development of in silico models for the prediction of peptide properties.

中文翻译：

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PeptiDesCalculator：用于计算肽描述符的软件。9个生物活性终点的定义，实施和案例研究。

我们提出了一个新颖的基于Java的程序，命名为PeptiDesCalculator，用于计算肽描述符。这些描述符包括：重新定义适合肽段结构域的已知蛋白质参数，用于肽段特征全局描述的通用方案以及基于关于肽稳定性和相互作用倾向的实验证据的经验描述符。PeptiDesCalculator软件提供了用户友好的图形用户界面（GUI），并且已并行化以最大限度地利用当前工作站中可用的计算资源。PeptiDesCalculator指数用于对8个肽的生物活性终点进行建模，以显示令人满意的行为。此外，我们将使用15个PeptiDesCalculator指标构建的支持向量机（SVM）分类器的性能与最近报道的深度神经网络（DNN）抗菌活性分类器的性能进行了比较，尽管前者的自由度明显较低，但证明了可比的测试集性能。该软件将有助于开发用于预测肽特性的计算机模拟模型。