Marcel L. Verdonk - researchr alias

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Viewing Publication 1 - 14 from 14

2022

A multilevel generative framework with hierarchical self-contrasting for bias control and transparency in structure-based ligand designLucian Chan, Rajendra Kumar, Marcel L. Verdonk, Carl Poelking. natmi, 4(12):1130-1142, December 2022. [doi]

2021

ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force FieldsJoão Morado, Paul N. Mortenson, Marcel L. Verdonk, Richard A. Ward, Jonathan W. Essex, Chris-Kriton Skylaris. jcisd, 61(4):2026-2047, 2021. [doi]

2012

Potential and Limitations of Ensemble DockingOliver Korb, Tjelvar S. G. Olsson, Simon Bowden, Richard J. Hall, Marcel L. Verdonk, John W. Liebeschuetz, Jason C. Cole. jcisd, 52(5):1262-1274, 2012. [doi]

2008

Protein-Ligand Docking against Non-Native Protein ConformersMarcel L. Verdonk, Paul N. Mortenson, Richard J. Hall, Michael J. Hartshorn, Christopher W. Murray. jcisd, 48(11):2214-2225, 2008. [doi]

2004

Virtual Screening Using Protein-Ligand Docking: Avoiding Artificial EnrichmentMarcel L. Verdonk, Valerio Berdini, Michael J. Hartshorn, Wijnand T. M. Mooij, Christopher W. Murray, Richard D. Taylor, Paul Watson II. jcisd, 44(3):793-806, 2004. [doi]

2002

Sensitivity of molecular docking to induced fit effects in influenza virus neuraminidaseLouise Birch, Christopher W. Murray, Michael J. Hartshorn, Ian J. Tickle, Marcel L. Verdonk. jcamd, 16(12):855-869, 2002. [doi]

The consequences of translational and rotational entropy lost by small molecules on binding to proteinsChristopher W. Murray, Marcel L. Verdonk. jcamd, 16(10):741-753, 2002. [doi]

2001

Calculating the knowledge-based similarity of functional groups using crystallographic dataPaul Watson II, Peter Willett 0002, Valerie J. Gillet, Marcel L. Verdonk. jcamd, 15(9):835-857, 2001. [doi]

2000

Simple knowledge-based descriptors to predict protein-ligand interactions. Methodology and validationJ. Willem, M. Nissink, Marcel L. Verdonk, Gerhard Klebe. jcamd, 14(8):787-803, 2000. [doi]

1998

IsoStar: A library of information about nonbonded interactionsIan J. Bruno, Jason C. Cole, Jos P. M. Lommerse, R. Scott Rowland, Robin Taylor, Marcel L. Verdonk. jcamd, 12(6):525-537, 1998. [doi]

1997

IsoStar: A library of information about nonbonded interactionsIan J. Bruno, Jason C. Cole, Jos P. M. Lommerse, R. Scott Rowland, Robin Taylor, Marcel L. Verdonk. jcamd, 11(6):525-537, 1997. [doi]

Superposition of molecules: Electron density fitting by application of fourier transformsJ. W. M. Nissink, Marcel L. Verdonk, Jan Kroon, Thomas Mietzner, Gerhard Klebe. jcc, 18(5):638-645, 1997. [doi]

1994

ToBaD: A MEthod for the Estimation of Torsion Barriers from Crystal Structure Data; Conformational Analysis of N, N-Dimethylaniline and DerivativesMarcel L. Verdonk, R. W. Tjerkstra, I. S. Ridder, Jan A. Kanters, Jan Kroon, W. J. M. van der Kemp. jcc, 15(12):1429-1436, 1994.

1993

Stereochemistry of charged nitrogen-aromatic interactions and its involvement in ligand-receptor bindingMarcel L. Verdonk, Gertjan J. Boks, Huub Kooijman, Jan A. Kanters, Jan Kroon. jcamd, 7(2):173-182, 1993.

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