Marcel L. Verdonk

According to our database, Marcel L. Verdonk authored at least 16 papers between 1993 and 2023.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2023

Embracing assay heterogeneity with neural processes for markedly improved bioactivity predictions.

Lucian Chan, Marcel L. Verdonk, Carl Poelking

CoRR, 2023

2022

A multilevel generative framework with hierarchical self-contrasting for bias control and transparency in structure-based ligand design.

Lucian Chan, Rajendra Kumar, Marcel L. Verdonk, Carl Poelking

Nat. Mac. Intell., December, 2022

3D pride without 2D prejudice: Bias-controlled multi-level generative models for structure-based ligand design.

Lucian Chan, Rajendra Kumar, Marcel L. Verdonk, Carl Poelking

CoRR, 2022

Meaningful machine learning models and machine-learned pharmacophores from fragment screening campaigns.

Carl Poelking, Gianni Chessari, Christopher W. Murray, Richard J. Hall, Lucy J. Colwell, Marcel L. Verdonk

CoRR, 2022

2021

ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields.

João Morado, Paul N. Mortenson, Marcel L. Verdonk, Richard A. Ward, Jonathan W. Essex, Chris-Kriton Skylaris

J. Chem. Inf. Model., 2021

2012

Potential and Limitations of Ensemble Docking.

Oliver Korb, Tjelvar S. G. Olsson, Simon Bowden, Richard J. Hall, Marcel L. Verdonk, John W. Liebeschuetz, Jason C. Cole

J. Chem. Inf. Model., 2012

2008

Protein-Ligand Docking against Non-Native Protein Conformers.

Marcel L. Verdonk, Paul N. Mortenson, Richard J. Hall, Michael J. Hartshorn, Christopher W. Murray

J. Chem. Inf. Model., 2008

2004

Virtual Screening Using Protein-Ligand Docking: Avoiding Artificial Enrichment.

Marcel L. Verdonk, Valerio Berdini, Michael J. Hartshorn, Wijnand T. M. Mooij, Christopher W. Murray, Richard D. Taylor, Paul Watson

J. Chem. Inf. Model., 2004

2002

The consequences of translational and rotational entropy lost by small molecules on binding to proteins.

Christopher W. Murray, Marcel L. Verdonk

J. Comput. Aided Mol. Des., 2002

Sensitivity of molecular docking to induced fit effects in influenza virus neuraminidase.

Louise Birch, Christopher W. Murray, Michael J. Hartshorn, Ian J. Tickle, Marcel L. Verdonk

J. Comput. Aided Mol. Des., 2002

2001

Calculating the knowledge-based similarity of functional groups using crystallographic data.

Paul Watson, Peter Willett, Valerie J. Gillet, Marcel L. Verdonk

J. Comput. Aided Mol. Des., 2001

2000

Simple knowledge-based descriptors to predict protein-ligand interactions. Methodology and validation.

J. Willem M. Nissink, Marcel L. Verdonk, Gerhard Klebe

J. Comput. Aided Mol. Des., 2000

1997

Superposition of molecules: Electron density fitting by application of fourier transforms.

J. Willem M. Nissink, Marcel L. Verdonk, Jan Kroon, Thomas Mietzner, Gerhard Klebe

J. Comput. Chem., 1997

IsoStar: A library of information about nonbonded interactions.

Ian J. Bruno, Jason C. Cole, Jos P. M. Lommerse, R. Scott Rowland, Robin Taylor, Marcel L. Verdonk

J. Comput. Aided Mol. Des., 1997

1994

ToBaD: A MEthod for the Estimation of Torsion Barriers from Crystal Structure Data; Conformational Analysis of N, N-Dimethylaniline and Derivatives.

Marcel L. Verdonk, R. W. Tjerkstra, I. S. Ridder, Jan A. Kanters, Jan Kroon, W. J. M. van der Kemp

J. Comput. Chem., 1994

1993

Stereochemistry of charged nitrogen-aromatic interactions and its involvement in ligand-receptor binding.

Marcel L. Verdonk, Gertjan J. Boks, Huub Kooijman, Jan A. Kanters, Jan Kroon

J. Comput. Aided Mol. Des., 1993