In Silico Molecular Similarity and Complementarity Based on the Electron Density

Original language	English
Pages (from-to)	14-21
Number of pages	8
Journal	Chimie nouvelle
Volume	94
Publication status	Published - 2007

Projects

• 2 Active
• 3 Finished

• Multiresolution analysis of electron density maps

  Leherte, L. (PI), Vercauteren, D. (PI) & Meurice, N. (Researcher)

  1/09/95 → …

  Project: Research

  • electron density 100%
  • Electron Density 95%
  • resolution 48%
  • maps 40%
  • molecules 40%

• Topological analysis of protein electron density maps

  Leherte, L. (PI), Vercauteren, D. (PI) & Biname, J. (Researcher)

  30/09/91 → …

  Project: Research

  • proteins 100%
  • applications 60%
  • Ubiquitin 60%
  • Dynamics 60%
  • Protein Structure 50%

• Developmentof molecular fingerprints based on electron density critical points: application to cytochrome P450 inhibition

  Vercauteren, D. (PI) & Burton, J. (Researcher)

  30/09/04 → 30/09/08

  Project: PHD

  • electron density 100%
  • distribution 100%
  • prediction 75%
  • cytochromes 75%
  • inhibition 75%

View all 5 projects

Equipment

• High Performance Computing Technology Platform

  Champagne, B. (Manager)

  Technological Platform High Performance Computing

  Facility/equipment: Technological Platform

  • nonlinear problems 100%
  • Hyperpolarizability 92%
  • molecules 88%
  • simulation 77%
  • investigations 66%

Activities

• 1 Participation to a Symposium, a study Day

• TACC 2012, Theory and Applications of Computational Chemistry

  Leherte, L. (Invited Speaker)

  Sept 2012

  Activity: Participating in or organising an event types › Participation to a Symposium, a study Day

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Becue, A., Burton, J., Dury, L., Hansenne, C., Larin, A., Latour, T., Leherte, L., Meurice, N., Petit, J., & Vercauteren, D. (2007). In Silico Molecular Similarity and Complementarity Based on the Electron Density. Chimie nouvelle, 94, 14-21.

Becue, Andy ; Burton, Julien ; Dury, Laurent et al. / In Silico Molecular Similarity and Complementarity Based on the Electron Density. In: Chimie nouvelle. 2007 ; Vol. 94. pp. 14-21.

@article{24cc5cfe1ef54899a3efb014f6c82394,

title = "In Silico Molecular Similarity and Complementarity Based on the Electron Density",

author = "Andy Becue and Julien Burton and Laurent Dury and Carine Hansenne and Alexander Larin and Thibaud Latour and Laurence Leherte and Nathalie Meurice and Joachim Petit and Daniel Vercauteren",

year = "2007",

language = "English",

volume = "94",

pages = "14--21",

journal = "Chimie nouvelle",

}

Becue, A, Burton, J, Dury, L, Hansenne, C, Larin, A, Latour, T, Leherte, L, Meurice, N, Petit, J & Vercauteren, D 2007, 'In Silico Molecular Similarity and Complementarity Based on the Electron Density', Chimie nouvelle, vol. 94, pp. 14-21.

In Silico Molecular Similarity and Complementarity Based on the Electron Density. / Becue, Andy; Burton, Julien; Dury, Laurent et al.
In: Chimie nouvelle, Vol. 94, 2007, p. 14-21.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - In Silico Molecular Similarity and Complementarity Based on the Electron Density

AU - Becue, Andy

AU - Burton, Julien

AU - Dury, Laurent

AU - Hansenne, Carine

AU - Larin, Alexander

AU - Latour, Thibaud

AU - Leherte, Laurence

AU - Meurice, Nathalie

AU - Petit, Joachim

AU - Vercauteren, Daniel

PY - 2007

Y1 - 2007

M3 - Article

VL - 94

SP - 14

EP - 21

JO - Chimie nouvelle

JF - Chimie nouvelle

ER -

Becue A, Burton J, Dury L, Hansenne C, Larin A, Latour T et al. In Silico Molecular Similarity and Complementarity Based on the Electron Density. Chimie nouvelle. 2007;94:14-21.