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In Silico target fishing: addressing a "Big Data" problem by ligand-based similarity rankings with data fusion., , , , , , , , , and . J. Cheminformatics, 6 (1): 33 (2014)Estimation of acute oral toxicity in rat using local lazy learning., , , , , , , , , and 1 other author(s). J. Cheminformatics, 6 (1): 26 (2014)Site of metabolism prediction for six biotransformations mediated by cytochromes P450., , , , , , and . Bioinform., 25 (10): 1251-1258 (2009)Fragment-based prediction of skin sensitization using recursive partitioning., , , , , , and . J. Comput. Aided Mol. Des., 25 (9): 885-893 (2011)Crowdsourced identification of multi-target kinase inhibitors for RET- and TAU- based disease: The Multi-Targeting Drug DREAM Challenge., , , , , , , , , and 12 other author(s). PLoS Comput. Biol., (2021)Drug repurposing against breast cancer by integrating drug-exposure expression profiles and drug-drug links based on graph neural network., , , , , , , , , and . Bioinform., 37 (18): 2930-2937 (2021)LogD7.4 prediction enhanced by transferring knowledge from chromatographic retention time, microscopic pKa and logP., , , , , , , , , and 4 other author(s). J. Cheminformatics, 15 (1): 76 (December 2023)TransformerCPI: improving compound-protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments., , , , , , , , , and 1 other author(s). Bioinform., 36 (16): 4406-4414 (2020)Structure-Based Drug Design via 3D Molecular Generative Pre-training and Sampling., , , , , and . CoRR, (2024)Towards discovering dual functional inhibitors against both wild type and K103N mutant HIV-1 reverse transcriptases: molecular docking and QSAR studies on 4, 1-benzoxazepinone analogues., , , , , , and . J. Comput. Aided Mol. Des., 20 (5): 281-293 (2006)