Quantitative prediction of selectivity between the A1 and A2A adenosine receptors

by Lindsey Burggraaff, Herman W. T. van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen
Published 2020-05-01

The Suzuki–Miyaura Cross-Coupling as a Versatile Tool for Peptide Diversification and Cyclization

by Tom Willemse, Wim Schepens, Herman W. T. van Vlijmen, Bert U. W. Maes, Steven Ballet
Published 2017-02-01

An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A2A receptor

by Xuhan Liu, Kai Ye, Herman W. T. van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen
Published 2019-05-01

Significantly improved HIV inhibitor efficacy prediction employing proteochemometric models generated from antivirogram data.

by Gerard J P van Westen, Alwin Hendriks, Jörg K Wegner, Adriaan P Ijzerman, Herman W T van Vlijmen, Andreas Bender
Published 2013-01-01

Identification of novel small molecule inhibitors for solute carrier SGLT1 using proteochemometric modeling

by Lindsey Burggraaff, Paul Oranje, Robin Gouka, Pieter van der Pijl, Marian Geldof, Herman W. T. van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen
Published 2019-02-01

Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set

by Eelke B. Lenselink, Niels ten Dijke, Brandon Bongers, George Papadatos, Herman W. T. van Vlijmen, Wojtek Kowalczyk, Adriaan P. IJzerman, Gerard J. P. van Westen
Published 2017-08-01

Which compound to select in lead optimization? Prospectively validated proteochemometric models guide preclinical development.

by Gerard J P van Westen, Jörg K Wegner, Peggy Geluykens, Leen Kwanten, Inge Vereycken, Anik Peeters, Adriaan P Ijzerman, Herman W T van Vlijmen, Andreas Bender
Published 2011-01-01

Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation

by Eelke B. Lenselink, Julien Louvel, Anna F. Forti, Jacobus P. D. van Veldhoven, Henk de Vries, Thea Mulder-Krieger, Fiona M. McRobb, Ana Negri, Joseph Goose, Robert Abel, Herman W. T. van Vlijmen, Lingle Wang, Edward Harder, Woody Sherman, Adriaan P. IJzerman, Thijs Beuming
Published 2016-08-01

Blood‐based metabolic signatures in Alzheimer's disease

by Francisca A. deLeeuw, Carel F.W. Peeters, Maartje I. Kester, Amy C. Harms, Eduard A. Struys, Thomas Hankemeier, Herman W.T. vanVlijmen, Sven J. van derLee, Cornelia M. vanDuijn, Philip Scheltens, Ayşe Demirkan, Mark A. van deWiel, Wiesje M. van derFlier, Charlotte E. Teunissen
Published 2017-01-01