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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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Gerard J Docherty

Theo P J van den Hout

Gerard Van den Berg

Gerard van den Berg

Gerard van der Heyden

Other publications of authors with the same name

Computational Approaches for De Novo Drug Design: Past, Present, and Future.X. Liu, A. IJzerman, and G. van Westen. Artificial Neural Networks, 3rd Edition, volume 2190 of Methods in Molecular Biology, Springer, (2021)Significantly Improved HIV Inhibitor Efficacy Prediction Employing Proteochemometric Models Generated From Antivirogram Data.G. van Westen, A. Hendriks, J. Wegner, A. IJzerman, H. van Vlijmen, and A. Bender. PLoS Comput. Biol., (2013)Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets.G. van Westen, R. Swier, J. Wegner, A. IJzerman, H. van Vlijmen, and A. Bender. J. Cheminformatics, (2013)Papyrus: a large-scale curated dataset aimed at bioactivity predictions.O. Béquignon, B. Bongers, W. Jespers, A. IJzerman, B. van der Water, and G. van Westen. J. Cheminformatics, 15 (1): 3 (2023)DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning.X. Liu, K. Ye, H. van Vlijmen, A. IJzerman, and G. van Westen. J. Cheminformatics, 15 (1): 24 (December 2023)An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A2A receptor.X. Liu, K. Ye, H. van Vlijmen, A. IJzerman, and G. van Westen. J. Cheminformatics, 11 (1): 35:1-35:16 (2019)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)Proteochemometric modeling in a Bayesian framework.I. Cortes-Ciriano, G. van Westen, E. Lenselink, D. Murrell, A. Bender, and T. Malliavin. J. Cheminformatics, 6 (1): 35 (2014)Chemogenomics: Looking at biology through the lens of chemistry.M. Doddareddy, G. van Westen, E. van der Horst, J. Peironcely, F. Corthals, A. IJzerman, M. Emmerich, J. Jenkins, and A. Bender. Stat. Anal. Data Min., 2 (3): 149-160 (2009)Chemical, Target, and Bioactive Properties of Allosteric Modulation.G. van Westen, A. Gaulton, and J. Overington. PLoS Comput. Biol., (2014)

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Disambiguation of "van Westen, Gerard J. P."

Please choose a person to relate this publication to

Gerard J Docherty

Theo P J van den Hout

Gerard Van den Berg

Gerard van den Berg

Gerard van der Heyden

Other publications of authors with the same name

Disambiguation

BibSonomy

Disambiguation of "van Westen, Gerard J. P."

Please choose a person to relate this publication to

Gerard J Docherty

Theo P J van den Hout

Gerard Van den Berg

Gerard van den Berg

Gerard van der Heyden

Other publications of authors with the same name

Disambiguation

Gerard van den Berg