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QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping.

C. Skuta, I. Cortes-Ciriano, W. Dehaen, P. Kríz, G. van Westen, I. Tetko, A. Bender, and D. Svozil. J. Cheminformatics, 12 (1): 39 (2020)

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Andreas Bender

Andreas Bender

Andreas Bender

Andreas Bender

Andreas Bender

Other publications of authors with the same name

Alpha Shapes Applied to Molecular Shape Characterization Exhibit Novel Properties Compared to Established Shape Descriptors.J. Wilson, A. Bender, T. Kaya, and P. Clemons. Journal of Chemical Information and Modeling, 49 (10): 2231-2241 (2009)Support vector inductive logic programming outperforms the naive Bayes classifier and inductive logic programming for the classification of bioactive chemical compounds.E. Cannon, A. Amini, A. Bender, M. Sternberg, S. Muggleton, R. Glen, and J. Mitchell. J. Comput. Aided Mol. Des., 21 (5): 269-280 (2007)Comparing the Influence of Simulated Experimental Errors on 12 Machine Learning Algorithms in Bioactivity Modeling Using 12 Diverse Data Sets.I. Cortes-Ciriano, A. Bender, and T. Malliavin. J. Chem. Inf. Model., 55 (7): 1413-1425 (2015)Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms.J. Kirchmair, M. Williamson, J. Tyzack, L. Tan, P. Bond, A. Bender, and R. Glen. J. Chem. Inf. Model., 52 (3): 617-648 (2012)Deep Confidence: A Computationally Efficient Framework for Calculating Reliable Prediction Errors for Deep Neural Networks.I. Cortés-Ciriano, and A. Bender. J. Chem. Inf. Model., 59 (3): 1269-1281 (2019)Discovering Highly Potent Molecules from an Initial Set of Inactives Using Iterative Screening.I. Cortés-Ciriano, N. Firth, A. Bender, and O. Watson. J. Chem. Inf. Model., 58 (9): 2000-2014 (2018)Substructure Mining of GPCR Ligands Reveals Activity-Class Specific Functional Groups in an Unbiased Manner.E. van der Horst, Y. Okuno, A. Bender, and A. IJzerman. J. Chem. Inf. Model., 49 (2): 348-360 (2009)Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance.A. Bender, H. Mussa, R. Glen, and S. Reiling. J. Chem. Inf. Model., 44 (5): 1708-1718 (2004)Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout.I. Cortés-Ciriano, and A. Bender. J. Chem. Inf. Model., 59 (7): 3330-3339 (2019)General Melting Point Prediction Based on a Diverse Compound Data Set and Artificial Neural Networks.M. Karthikeyan, R. Glen, and A. Bender. J. Chem. Inf. Model., 45 (3): 581-590 (2005)