G. V. Westen

发表

Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects

P. Prusis, A. Bender, A. IJzerman, 2015 .

Proteochemometric modeling in a Bayesian

A. Bender, T. Malliavin, E. B. Lenselink, 2014 .

Chemogenomics: Looking at biology through the lens of chemistry

Julio E. Peironcely, M. Emmerich, A. Bender, 2009 .

Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects

Isidro Cortes-Ciriano, Gerard J. P. van Westen, Adriaan P. IJzerman, 2015 .

Proteochemometrics ( PCM ) with ’ camb ’ C hemistry A ware

Daniel S. Murrell, R. Glen, A. Bender, 2015 .

Chemogenomics: Looking at biology through the lens of chemistry

Michael T. M. Emmerich, Gerard J. P. van Westen, Andreas Bender, 2009, Stat. Anal. Data Min..

Body mass index related electrocardiographic ﬁndings in healthy young individuals with a normal body mass index

A. Adiyaman, G. V. Westen, J. Burggraaf, 2019 .

Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel

Isidro Cortes-Ciriano, Gerard J. P. van Westen, Guillaume Bouvier, 2015, Bioinform..

Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling

Isidro Cortes-Ciriano, Gerard J. P. van Westen, Therese E. Malliavin, 2015, Journal of Cheminformatics.

Papyrus: a large-scale curated dataset aimed at bioactivity predictions

A. IJzerman, B. van de Water, G. V. Westen, 2021, Journal of Cheminformatics.

Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules

Isidro Cortes-Ciriano, Gerard J. P. van Westen, Therese E. Malliavin, 2015, Journal of Cheminformatics.

Data-driven approaches used for compound library design, hit triage and bioactivity modeling in high-throughput screening

Gerard J. P. van Westen, Shardul Paricharak, Adriaan P. IJzerman, 2016, Briefings Bioinform..

DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning

A. IJzerman, Xuhan Liu, G. V. Westen, 2021, Journal of Cheminformatics.

Significantly Improved HIV Inhibitor Efficacy Prediction Employing Proteochemometric Models Generated From Antivirogram Data

Gerard J. P. van Westen, Andreas Bender, Jörg K. Wegner, 2013, PLoS Comput. Biol..

Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets

Isidro Cortes-Ciriano, Gerard J. P. van Westen, John P. Overington, 2013, Journal of Cheminformatics.

Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets

Gerard J. P. van Westen, Andreas Bender, Jörg K. Wegner, 2011 .

Target and Tissue Selectivity Prediction by Integrated Mechanistic Pharmacokinetic-Target Binding and Quantitative Structure Activity Modeling

M. Danhof, G. V. Westen, A. Vlot, 2017, The AAPS Journal.

Interacting with GPCRs: Using Interaction Fingerprints for Virtual Screening

Gerard J. P. van Westen, Adriaan P. IJzerman, Herman van Vlijmen, 2016, J. Chem. Inf. Model..

Identifying Novel Inhibitors for Hepatic Organic Anion Transporting Polypeptides by Machine Learning-Based Virtual Screening

G. Szakács, U. Norinder, C. Özvegy‐Laczka, 2021, J. Chem. Inf. Model..

ELIXIR and Toxicology: a community in development [version 1; peer review: 1 approved, 1 approved with reservations]

Emma L. Schymanski, Thomas E. Exner, Evan E. Bolton, 2022 .

ELIXIR and Toxicology: a community in development [version 1; peer review: awaiting peer review]

Emma L. Schymanski, Thomas E. Exner, Evan E. Bolton, 2021 .

Proteochemometric modeling in a Bayesian framework

Isidro Cortes-Ciriano, Gerard J. P. van Westen, Therese E. Malliavin, 2014, Journal of Cheminformatics.

Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets

Gerard J. P. van Westen, Andreas Bender, Jörg K. Wegner, 2013, Journal of Cheminformatics.

UnCorrupt SMILES: a novel approach to de novo design

G. V. Westen, W. Jespers, L. Schoenmaker, 2023, Journal of Cheminformatics.

Applications of proteochemometrics - from species extrapolation to cell line sensitivity modelling

Daniel S. Murrell, A. Bender, I. Cortés-Ciriano, 2015, BMC Bioinformatics.

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

Gerard J. P. van Westen, Adriaan P. IJzerman, Herman van Vlijmen, 2019, Journal of Cheminformatics.

Random Forest ensembles for detection and prediction of Alzheimer's disease with a good between-cohort robustness

P. Mecocci, H. Soininen, M. Tsolaki, 2014, NeuroImage: Clinical.

Chemogenomic insights into biological systems

Joseph S. Verducci, Julio E. Peironcely, M. Emmerich, 2009 .

GenUI: interactive and extensible open source software platform for de novo molecular generation and cheminformatics

D. Svozil, M. Sicho, X. Liu, 2021, Journal of Cheminformatics.

Utilising computational power to improve drug safety: predicting and understanding tissue selectivity

G. V. Westen, W. E. A. Witte, 2016 .

Target and Tissue Selectivity Prediction by Integrated Mechanistic Pharmacokinetic-Target Binding and Quantitative Structure Activity Modeling

Gerard J. P. van Westen, Piet H. van der Graaf, Meindert Danhof, 2017, The AAPS Journal.