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ORCIDMarcel L. Verdonk
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2020 – today
- 2023
[i3]Lucian Chan, Marcel L. Verdonk, Carl Poelking:
Embracing assay heterogeneity with neural processes for markedly improved bioactivity predictions. CoRR abs/2308.09086 (2023)- 2022
- [j14]Lucian Chan, Rajendra Kumar, Marcel L. Verdonk, Carl Poelking
:
A multilevel generative framework with hierarchical self-contrasting for bias control and transparency in structure-based ligand design. Nat. Mac. Intell. 4(12): 1130-1142 (2022) - [i2]Carl Poelking, Gianni Chessari, Christopher W. Murray, Richard J. Hall, Lucy J. Colwell, Marcel L. Verdonk:
Meaningful machine learning models and machine-learned pharmacophores from fragment screening campaigns. CoRR abs/2204.06348 (2022) - [i1]Lucian Chan, Rajendra Kumar, Marcel L. Verdonk, Carl Poelking:
3D pride without 2D prejudice: Bias-controlled multi-level generative models for structure-based ligand design. CoRR abs/2204.10663 (2022) - 2021
- [j13]João Morado, Paul N. Mortenson, Marcel L. Verdonk, Richard A. Ward, Jonathan W. Essex, Chris-Kriton Skylaris:
ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields. J. Chem. Inf. Model. 61(4): 2026-2047 (2021)
2010 – 2019
- 2012
- [j12]Oliver Korb, Tjelvar S. G. Olsson, Simon Bowden, Richard J. Hall, Marcel L. Verdonk, John W. Liebeschuetz, Jason C. Cole:
Potential and Limitations of Ensemble Docking. J. Chem. Inf. Model. 52(5): 1262-1274 (2012)
2000 – 2009
- 2008
- [j11]Marcel L. Verdonk, Paul N. Mortenson, Richard J. Hall, Michael J. Hartshorn, Christopher W. Murray:
Protein-Ligand Docking against Non-Native Protein Conformers. J. Chem. Inf. Model. 48(11): 2214-2225 (2008) - 2004
- [j10]Marcel L. Verdonk, Valerio Berdini, Michael J. Hartshorn, Wijnand T. M. Mooij, Christopher W. Murray, Richard D. Taylor, Paul Watson:
Virtual Screening Using Protein-Ligand Docking: Avoiding Artificial Enrichment. J. Chem. Inf. Model. 44(3): 793-806 (2004) - 2002
- [j9]Christopher W. Murray, Marcel L. Verdonk:
The consequences of translational and rotational entropy lost by small molecules on binding to proteins. J. Comput. Aided Mol. Des. 16(10): 741-753 (2002) - [j8]Louise Birch, Christopher W. Murray, Michael J. Hartshorn, Ian J. Tickle, Marcel L. Verdonk:
Sensitivity of molecular docking to induced fit effects in influenza virus neuraminidase. J. Comput. Aided Mol. Des. 16(12): 855-869 (2002) - 2001
- [j7]Paul Watson, Peter Willett, Valerie J. Gillet, Marcel L. Verdonk:
Calculating the knowledge-based similarity of functional groups using crystallographic data. J. Comput. Aided Mol. Des. 15(9): 835-857 (2001) - 2000
- [j6]J. Willem M. Nissink, Marcel L. Verdonk, Gerhard Klebe:
Simple knowledge-based descriptors to predict protein-ligand interactions. Methodology and validation. J. Comput. Aided Mol. Des. 14(8): 787-803 (2000)
1990 – 1999
- 1998
- [j5]Ian J. Bruno, Jason C. Cole, Jos P. M. Lommerse, R. Scott Rowland, Robin Taylor, Marcel L. Verdonk:
IsoStar: A library of information about nonbonded interactions. J. Comput. Aided Mol. Des. 12(6): 525-537 (1998) - 1997
- [j4]Ian J. Bruno, Jason C. Cole, Jos P. M. Lommerse, R. Scott Rowland, Robin Taylor, Marcel L. Verdonk:
IsoStar: A library of information about nonbonded interactions. J. Comput. Aided Mol. Des. 11(6): 525-537 (1997) - [j3]J. Willem M. Nissink, Marcel L. Verdonk, Jan Kroon, Thomas Mietzner, Gerhard Klebe:
Superposition of molecules: Electron density fitting by application of fourier transforms. J. Comput. Chem. 18(5): 638-645 (1997) - 1994
- [j2]Marcel L. Verdonk, R. W. Tjerkstra, I. S. Ridder, Jan A. Kanters, Jan Kroon, W. J. M. van der Kemp:
ToBaD: A MEthod for the Estimation of Torsion Barriers from Crystal Structure Data; Conformational Analysis of N, N-Dimethylaniline and Derivatives. J. Comput. Chem. 15(12): 1429-1436 (1994) - 1993
- [j1]Marcel L. Verdonk, Gertjan J. Boks, Huub Kooijman, Jan A. Kanters, Jan Kroon:
Stereochemistry of charged nitrogen-aromatic interactions and its involvement in ligand-receptor binding. J. Comput. Aided Mol. Des. 7(2): 173-182 (1993)
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