Predicting the binding type of compounds on the 4 adenosine receptors using proteochemometric models

por van den Hoven, Olaf, van Westen, Gerard, Bender, Andreas
Publicado 2010

Chemical, Target, and Bioactive Properties of Allosteric Modulation

por van Westen, Gerard J. P., Gaulton, Anna, Overington, John P.
Publicado 2014

Towards predictive resistance models for agrochemicals by combining chemical and protein similarity via proteochemometric modelling

por van Westen, Gerard J. P., Bender, Andreas, Overington, John P.
Publicado 2014

Molecular bioactivity extrapolation to novel targets by support vector machines

por Van Westen, Gerard JP, Wegner, JK, IJzerman, AP, Van Vlijmen, HWT, Bender, A
Publicado 2010

Three “hotspots” important for adenosine A(2B) receptor activation: a mutational analysis of transmembrane domains 4 and 5 and the second extracellular loop

por Peeters, Miriam C., Li, Qilan, van Westen, Gerard J. P., IJzerman, Ad P.
Publicado 2011

UnCorrupt SMILES: a novel approach to de novo design

por Schoenmaker, Linde, Béquignon, Olivier J. M., Jespers, Willem, van Westen, Gerard J. P.
Publicado 2023

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

por Cortes-Ciriano, Isidro, Murrell, Daniel S, van Westen, Gerard JP, Bender, Andreas, Malliavin, Thérèse E
Publicado 2015

Quantitative prediction of selectivity between the A(1) and A(2A) adenosine receptors

por Burggraaff, Lindsey, van Vlijmen, Herman W. T., IJzerman, Adriaan P., van Westen, Gerard J. P.
Publicado 2020

A document classifier for medicinal chemistry publications trained on the ChEMBL corpus

por Papadatos, George, van Westen, Gerard JP, Croset, Samuel, Santos, Rita, Trubian, Simone, Overington, John P
Publicado 2014

Proteochemometric modeling in a Bayesian framework

por Cortes-Ciriano, Isidro, van Westen, Gerard JP, Lenselink, Eelke Bart, Murrell, Daniel S, Bender, Andreas, Malliavin, Thérèse
Publicado 2014

An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A(2A) receptor

por Liu, Xuhan, Ye, Kai, van Vlijmen, Herman W. T., IJzerman, Adriaan P., van Westen, Gerard J. P.
Publicado 2019

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

por Liu, Xuhan, Ye, Kai, van Vlijmen, Herman W. T., IJzerman, Adriaan P., van Westen, Gerard J. P.
Publicado 2023

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

por Cortes-Ciriano, Isidro, van Westen, Gerard JP, Murrell, Daniel S, Lenselink, Eelke B, Bender, Andreas, Malliavin, Therese E
Publicado 2015

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

por Paricharak, Shardul, Méndez-Lucio, Oscar, Chavan Ravindranath, Aakash, Bender, Andreas, IJzerman, Adriaan P, van Westen, Gerard J P
Publicado 2016

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

por van Westen, Gerard J. P., Hendriks, Alwin, Wegner, Jörg K., IJzerman, Adriaan P., van Vlijmen, Herman W. T., Bender, Andreas
Publicado 2013

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

por van Westen, Gerard JP, Swier, Remco F, Wegner, Jörg K, IJzerman, Adriaan P, van Vlijmen, Herman WT, Bender, Andreas
Publicado 2013

Linking drug target and pathway activation for effective therapy using multi-task learning

por Yang, Mi, Simm, Jaak, Lam, Chi Chung, Zakeri, Pooya, van Westen, Gerard J. P., Moreau, Yves, Saez-Rodriguez, Julio
Publicado 2018

Author Correction: Linking drug target and pathway activation for effective therapy using multi-task learning

por Yang, Mi, Simm, Jaak, Lam, Chi Chung, Zakeri, Pooya, van Westen, Gerard J. P., Moreau, Yves, Saez-Rodriguez, Julio
Publicado 2019

DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology

por Liu, Xuhan, Ye, Kai, van Vlijmen, Herman W. T., Emmerich, Michael T. M., IJzerman, Adriaan P., van Westen, Gerard J. P.
Publicado 2021

Dose escalations in phase I studies: Feasibility of interpreting blinded pharmacodynamic data

por Hassing, Gerardus J., van Esdonk, Michiel J., van Westen, Gerard J. P., Cohen, Adam F., Burggraaf, Jacobus, Gal, Pim
Publicado 2022