Marcel L. Verdonk - Publications, H-index & Citations

Marcel L. Verdonk

Astex Pharmaceuticals

34H指数

97论文数

8.6K被引数

收录论文 36

发表时间

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

NATURE MACHINE INTELLIGENCE

IF23.9

2022-12-05

PREAI

Chan, Lucian; Kumar, Rajendra; Verdonk, Marcel; Poelking, Carl

Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2021-10-27

PREAI

Norton, David; Bonnette, William G.; Callahan, James F.; Carr, Maria G.; Griffiths-Jones, Charlotte M.; Heightman, Tom D.; Kerns, Jeffrey K.; Nie, Hong; Rich, Sharna J.; Richardson, Caroline; Rumsey, William; Sanchez, Yolanda; Verdonk, Marcel L.; Willems, Henriette M. G.; Wixted, William E.; Wolfe, Lawrence, III; Woolford, Alison J-A; Wu, Zining; Davies, Thomas G.

Generation of Quantum Configurational Ensembles Using Approximate Potentials

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2021-10-13

OAAI

Morado, Joao; Mortenson, Paul N.; Nissink, J. Willem M.; Verdonk, Marcel L.; Ward, Richard A.; Essex, Jonathan W.; Skylaris, Chris-Kriton

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

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2021-03-22

OAAI

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

Practical High-Quality Electrostatic Potential Surfaces for Drug Discovery Using a Graph-Convolutional Deep Neural Network

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2019-09-25

101

OAAI

Rathi, Prakash Chandra; Ludlow, R. Frederick; Verdonk, Marcel L.

COSMIC-3D provides structural perspectives on cancer genetics for drug discovery

NATURE GENETICS

IF31.8

2018-08-29

OAAI

Jubb, Harry C.; Saini, Harpreet K.; Verdonk, Marcel L.; Forbes, Simon A.

COSMIC-3D: Impacts of cancer mutations on protein structure, function, and druggability

CANCER RESEARCH

IF16.6

2018-07-01

PREAI

Jubb, Harry C.; Saini, Harpreet K.; Verdonk, Marcel L.; Forbes, Simon A.

The Fragment Network: A Chemistry Recommendation Engine Built Using a Graph Database

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2017-07-15

OAAI

Hall, Richard J.; Murray, Christopher W.; Verdonk, Marcel L.

COSMIC-3D: exploring cancer mutations in three dimensions for drug design and discovery

CANCER RESEARCH

IF16.6

2017-07-01

PREAI

Jubb, Harry C.; Saini, Harpreet; Verdonk, Marcel; Forbes, Simon

Predicting Hot and Warm Spots for Fragment Binding

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2017-04-21

PREAI

Rathi, Prakash Chandra; Ludlow, R. Frederick; Hall, Richard J.; Murray, Christopher W.; Mortenson, Paul N.; Verdonk, Marcel L.

Protein-Ligand Informatics Force Field (PLIff): Toward a Fully Knowledge Driven Force Field for Biomolecular Interactions

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2016-07-07

PREAI

Verdonk, Marcel L.; Ludlow, R. Frederick; Giangreco, Ilenia; Rathi, Prakash Chandra

Detection of secondary binding sites in proteins using fragment screening

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2015-12-11

OAAI

Ludlow, R. Frederick; Verdonk, Marcel L.; Saini, Harpreet K.; Tickle, Ian J.; Jhoti, Harren

Experiences in fragment-based drug discovery

TRENDS IN PHARMACOLOGICAL SCIENCES

IF19.9

2012-05-01

215

PREAI

Murray, Christopher W.; Verdonk, Marcel L.; Rees, David C.

Potential and Limitations of Ensemble Docking

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2012-04-17

143

PREAI

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

FRAGMENT BASED DISCOVERY AND GENOTYPIC PROFILING OF A SERIES OF DIRECT ACTING ANTIVIRAL AGENTS WITH A NOVEL MODE OF ACTION

JOURNAL OF HEPATOLOGY

IF33

2012-04-01

PREAI

Saalau-Bethell, S.; Woodhead, A.; Graham, B.; Richardson, C.; Murray, C.; Holding, F.; Chessari, G.; Jhotti, H.; Willems, H.; Coyle, J.; Verdonk, M.; Vinkovic, M.; Thompson, N.; Williams, P.; Rich, S.; Hiscock, S.

Docking Performance of Fragments and Drug like Compounds

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2011-07-06

110

PREAI

Verdonk, Marcel L.; Giangreco, Ilenia; Hall, Richard J.; Korb, Oliver; Mortenson, Paul N.; Murray, Christopher W.

Protein-Ligand Docking against Non-Native Protein Conformers

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2008-10-28

119

PREAI

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

Group efficiency: A guideline for hits-to-leads chemistry

CHEMMEDCHEM

IF3.4

2008-08-11

PREAI

Verdonk, Marcel L.; Rees, David C.

Identification of 4-(4-aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidines as selective inhibitors of protein kinase B through fragment elaboration

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2008-03-18

PREAI

Caldwell, John J.; Davies, Thomas G.; Doiiald, Alastai R. R.; McHardy, Tatiana; Rowlands, Martin G.; Aherne, G. Wynne; HLinter, Lisa K.; Taylor, Kevin; Ruddle, Ruth; Raynaud, Florence I.; Verdonk, Marcel; Workman, Paul; Garrett, Michelle D.; Collins, Ian

Fragment-based screening using X-ray crystallography and NMR spectroscopy

CURRENT OPINION IN CHEMICAL BIOLOGY

IF6.1

2007-10-01

151

PREAI

Jhoti, Harren; Cleasby, Anne; Verdonk, Marcel; Williams, Glyn

研究方向