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HitPick is a web server that facilitates the analysis of chemical screenings by identifying hits and predicting their molecular targets. The target prediction functionality can also be used in a stand-alone fashion.
For hit identification, the widely used B-score method (1) is applied.
For target prediction, HitPick applies a new approach that combines two 2D molecular similarity based methods, namely, simple 1-Nearest-Neighbour (1NN) similarity searching (2) and a machine learning method based on Laplacian-modified naive Bayesian models (3). Baca lebih lanjut