Iwan J. P. de Esch

发表

slate: A method for the superposition of flexible ligands

Philip M. Dean, James E. J. Mills, Iwan J. P. de Esch, 2001, J. Comput. Aided Mol. Des..

KLIFS: a structural kinase-ligand interaction database

Chris de Graaf, Iwan J. P. de Esch, Albert J. Kooistra, 2015, Nucleic Acids Res..

3-D-eChem VM: Cheminformatics Research Infrastructure in a Downloadable Virtual Machine

Stefan Verhoeven, Chris de Graaf, Tina Ritschel, 2016 .

By careful selection and experimental design, fragments can provide very useful starting points for medicinal chemistry-driven programmes, leading to tailor-made, selective molecules with highly favourable physico-chemical and ADMET properties

David Bailey, Iwan J. P. de Esch, Susan Boyd, 2008 .

Ligand efficiency as a guide in fragment hit selection and optimization.

Chris de Graaf, Iwan J. P. de Esch, Rob Leurs, 2010, Drug discovery today. Technologies.

Delineation of Agonist Binding to the Human Histamine H4 Receptor Using Mutational Analysis, Homology Modeling, and ab Initio Calculations

Iwan J. P. de Esch, Rob Leurs, Eric E. J. Haaksma, 2008, J. Chem. Inf. Model..

3D-E-Chem-Vm: Cheminformatics Toolbox In A Freely Available Virtual Machine

Lars Ridder, Stefan Verhoeven, Chris de Graaf, 2016 .

Structure-Based Prediction of G-Protein-Coupled Receptor Ligand Function: A β-Adrenoceptor Case Study

Chris de Graaf, Iwan J. P. de Esch, Albert J. Kooistra, 2015, J. Chem. Inf. Model..

CHAPTER 9:Exploring Fragment Screening and Optimization Strategies Using Acetylcholine-Binding Protein

Iwan J. P. de Esch, Ewald Edink, Gerdien E. de Kloe, 2015 .

QUASI: A Novel Method for Simultaneous Superposition of Multiple Flexible Ligands and Virtual Screening Using Partial Similarity

Philip M. Dean, Iwan J. P. de Esch, Nikolay P. Todorov, 2007, J. Chem. Inf. Model..

Combinatorial Consensus Scoring for Ligand-Based Virtual Fragment Screening: A Comparative Case Study for Serotonin 5-HT3A, Histamine H1, and Histamine H4 Receptors

Saskia Nijmeijer, Chris de Graaf, Iwan J. P. de Esch, 2015, J. Chem. Inf. Model..

3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine

Lars Ridder, Chris de Graaf, Tina Ritschel, 2017, J. Chem. Inf. Model..

KLIFS: an overhaul after the first 5 years of supporting kinase research

Chris de Graaf, Iwan J. P. de Esch, Albert J. Kooistra, 2020, Nucleic Acids Res..

The heat is on: thermodynamic analysis in fragment-based drug discovery.

Iwan J. P. de Esch, Rob Leurs, Ewald Edink, 2010, Drug discovery today. Technologies.

Mapping histamine H4 receptor–ligand binding modes

Saskia Nijmeijer, Chris de Graaf, Iwan J. P. de Esch, 2013 .

Structure-based virtual screening for fragment-like ligands of the G protein-coupled histamine H4 receptor

Saskia Nijmeijer, Chris de Graaf, Iwan J. P. de Esch, 2015 .