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BackgroundThe efficiency of drug development defined as a number of successfully launched new pharmaceuticals normalized by financial investments has significantly declined. Nonetheless, recent advances in high-throughput experimental techniques and computational modeling promise reductions in the costs and development times required to bring new drugs to market. The prediction of toxicity of drug candidates is one of the important components of modern drug discovery.ResultsIn this work, we describe eToxPred, a new approach to reliably estimate the toxicity and synthetic accessibility of small organic compounds. eToxPred employs machine learning algorithms trained on molecular fingerprints to evaluate drug candidates. The performance is assessed against multiple datasets containing known drugs, potentially hazardous chemicals, natural products, and synthetic bioactive compounds. Encouragingly, eToxPred predicts the synthetic accessibility with the mean square error of only 4% and the toxicity with the accuracy of as high as 72%.ConclusionseToxPred can be incorporated into protocols to construct custom libraries for virtual screening in order to filter out those drug candidates that are potentially toxic or would be difficult to synthesize. It is freely available as a stand-alone software at https://github.com/pulimeng/etoxpred.

Abstract-In this paper, the DTV (digital television) spectrum sensing problem is studied, which plays a key role in the cognitive radio. In contrast to the existing higher-order-statistics (HOS) approach, we propose a novel robust spectrum-sensing method, which is based on the JB (Jarqur-Bera) statistic. In our studies, the existing detector may often not be robust when the sample size is small. Our proposed JB detector is heuristically justified to be superior for the simulated microphone signals as well as the real DTV signals. Moreover, the computational complexity analysis for our proposed new JB detector and the HOS detector is also presented. Ultimately, the normality test and the spectral analysis are provided to justify the advantage of our proposed spectrum sensing method.