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As a key component in combination therapy for acquired immunodeficiency syndrome (AIDS), non-nucleoside reverse transcriptase inhibitors (NNRTIs) have been proven to be an essential way in stopping HIV-1 replication. In the present work, in silico studies were conducted on a series of 119 NNRTIs, including 1-(2-hydroxyethoxymethyl)-6-(phenylthio)thymine(More)
A bibliometric analysis of PubChem applications is presented by reviewing 1132 research articles. The massive volume of chemical structure and bioactivity data in PubChem and its online services have been used globally in various fields including chemical biology, medicinal chemistry and informatics research. PubChem supports drug discovery in many aspects(More)
Presently, a genetic algorithm (GA)-support vector machine (SVM) coupled approach is proposed for optimizing the 2D molecular descriptor subset generated for series of P2Y(12) (members of the G-protein-coupled receptor family) antagonists, with the statistical performance and efficiency of the model being simultaneously enhanced by SVM kernel-based(More)
We present an active switch architecture to improve the performance of systems connected via system area networks. Our programmable active switches not only flexibly route packets between any combination of hosts and I/O devices, but also have the capability of running application-level code, forming a parallel processor in the SAN subsystem. By replacing(More)
It is common that imbalanced datasets are often generated from high-throughput screening (HTS). For a given dataset without taking into account the imbalanced nature, most classification methods tend to produce high predictive accuracy for the majority class, but significantly poor performance for the minority class. In this work, an efficient algorithm,(More)
The fixed weights between the center pixel and neighboring pixels are used in the traditional Markov random field for change detection, which will easily cause the overuse of spatial neighborhood information. Besides the traditional label field cannot accurately identify the spatial relations between neighborhood pixels. To solve these problems, this study(More)
An unusually large data set of 397 piperazinyl-glutamate-pyridines/pyrimidines as potent orally bioavailable P2Y(12) antagonists for inhibition of platelet aggregation was studied for the first time based on the combination of three-dimensional quantitative structure-activity relationship (3D-QSAR), molecular docking, and molecular dynamics (MD) methods.(More)
Recently, benzothiophenes attract much attention of interest due to its possible inhibitory activity targeting FIXa, a blood coagulation factor that is essential for the amplification or consolidation phase of blood coagulation. To explore this inhibitory mechanism, three-dimensional quantitative structure-activity relationship (3D-QSAR), molecular docking(More)
This work is devoted to the prediction of a series of 208 structurally diverse PKCθ inhibitors using the Random Forest (RF) based on the Mold(2) molecular descriptors. The RF model was established and identified as a robust predictor of the experimental pIC(50) values, producing good external R(2) (pred) of 0.72, a standard error of prediction (SEP) of(More)