Molecular Docking Using the Molecular Lipophilicity Potential as Hydrophobic Descriptor: Impact on GOLD Docking Performance

Alessandra Nurisso; Juan Bravo; Pierre-Alain Carrupt; Antoine Daina

doi:10.1021/ci200515g

Molecular Docking Using the Molecular Lipophilicity Potential as Hydrophobic Descriptor: Impact on GOLD Docking Performance

Journal of Chemical Information and Modeling ◽

10.1021/ci200515g ◽

2012 ◽

Vol 52 (5) ◽

pp. 1319-1327 ◽

Cited By ~ 14

Author(s):

Alessandra Nurisso ◽

Juan Bravo ◽

Pierre-Alain Carrupt ◽

Antoine Daina

Keyword(s):

Molecular Docking ◽

Lipophilicity Potential ◽

Molecular Lipophilicity Potential

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The conformation-dependent lipophilicity of morphine glucuronides as calculated from their molecular lipophilicity potential

Bioorganic & Medicinal Chemistry Letters ◽

10.1016/s0960-894x(01)80191-8 ◽

1994 ◽

Vol 4 (5) ◽

pp. 737-742 ◽

Cited By ~ 43

Author(s):

Patrick Gaillard ◽

Carrupt Pierre-Alain ◽

Bernand Testa

Keyword(s):

Lipophilicity Potential ◽

Molecular Lipophilicity Potential

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ChemInform Abstract: Synthesis and Molecular Lipophilicity Potential Profiles of 1-((3- Methylphenyl)piperazin-1-yl)-3-(thio(4-acetamido)phenyl)propane: A Potential Hypotensive Agent.

ChemInform ◽

10.1002/chin.199145200 ◽

2010 ◽

Vol 22 (45) ◽

pp. no-no

Author(s):

J. RAO ◽

R. C. SRIMAL ◽

E. AUDRY ◽

A. CARPY ◽

A. K. SAXENA

Keyword(s):

Hypotensive Agent ◽

Lipophilicity Potential ◽

Molecular Lipophilicity Potential

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Heuristic molecular lipophilicity potential (HMLP): Lipophilicity and hydrophilicity of amino acid side chains

Journal of Computational Chemistry ◽

10.1002/jcc.20369 ◽

2006 ◽

Vol 27 (6) ◽

pp. 685-692 ◽

Cited By ~ 17

Author(s):

Qi-Shi Du ◽

Da-Peng Li ◽

Wen-Zhang He ◽

Kuo-Chen Chou

Keyword(s):

Amino Acid ◽

Side Chains ◽

Amino Acid Side Chains ◽

Lipophilicity Potential ◽

Molecular Lipophilicity Potential

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Molecular lipophilicity potential by clip, a reliable tool for the description of the 3D distribution of lipophilicity: Application to 3-phenyloxazolidin-2-one, a prototype series of reversible MAO A inhibitors

Bioorganic & Medicinal Chemistry Letters ◽

10.1016/s0960-894x(98)00230-3 ◽

1998 ◽

Vol 8 (11) ◽

pp. 1425-1430 ◽

Cited By ~ 5

Author(s):

F. Ooms ◽

J. Wouters ◽

S. Collin ◽

F. Durant ◽

S. Jegham ◽

...

Keyword(s):

Reliable Tool ◽

Mao A ◽

Lipophilicity Potential ◽

Molecular Lipophilicity Potential

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Use of molecular lipophilicity potential for the prediction of log P

Journal of Molecular Graphics ◽

10.1016/0263-7855(94)80056-1 ◽

1994 ◽

Vol 12 (1) ◽

pp. 73 ◽

Cited By ~ 2

Author(s):

P. Gaillard ◽

P.-A. Carrupt ◽

B. Testa

Keyword(s):

Log P ◽

Lipophilicity Potential ◽

Molecular Lipophilicity Potential

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Theoretical Derivation of Heuristic Molecular Lipophilicity Potential: A Quantum Chemical Description for Molecular Solvation

Journal of Chemical Information and Modeling ◽

10.1021/ci049707l ◽

2005 ◽

Vol 45 (2) ◽

pp. 347-353 ◽

Cited By ~ 18

Author(s):

Qishi Du ◽

Peng-Jun Liu ◽

Paul G. Mezey

Keyword(s):

Quantum Chemical ◽

Theoretical Derivation ◽

Lipophilicity Potential ◽

Chemical Description ◽

Molecular Lipophilicity Potential

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A pharmacophore for high affinity PAF antagonists II. Hydrophobicity study using the molecular lipophilicity potential

Journal of Lipid Mediators and Cell Signalling ◽

10.1016/s0929-7855(97)00574-9 ◽

1997 ◽

Vol 16 (2) ◽

pp. 75-113 ◽

Cited By ~ 2

Author(s):

HervéLe Solleu ◽

Michel Laguerre ◽

Michel Saux ◽

Jean-Pierre Dubost

Keyword(s):

High Affinity ◽

Paf Antagonists ◽

Lipophilicity Potential ◽

Molecular Lipophilicity Potential

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Molecular Lipophilicity Potential, a tool in 3D QSAR: Method and applications

Journal of Computer-Aided Molecular Design ◽

10.1007/bf00119860 ◽

1994 ◽

Vol 8 (2) ◽

pp. 83-96 ◽

Cited By ~ 190

Author(s):

Patrick Gaillard ◽

Pierre-Alain Carrupt ◽

Bernard Testa ◽

Alain Boudon

Keyword(s):

3D Qsar ◽

Lipophilicity Potential ◽

Molecular Lipophilicity Potential

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Molecular lipophilicity potential as a tool in 3D QSAR: Method development and applications

Trends in QSAR and Molecular Modelling 92 ◽

10.1007/978-94-011-1472-1_137 ◽

1993 ◽

pp. 511-512

Author(s):

Patric Gaillard ◽

Pierre-Alain Carrupt ◽

Bernard Testa ◽

Alain Boundon

Keyword(s):

Method Development ◽

3D Qsar ◽

Lipophilicity Potential ◽

Molecular Lipophilicity Potential

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MLP Tools: a PyMOL plugin for using the molecular lipophilicity potential in computer-aided drug design

Journal of Computer-Aided Molecular Design ◽

10.1007/s10822-014-9744-0 ◽

2014 ◽

Vol 28 (5) ◽

pp. 587-596 ◽

Cited By ~ 11

Author(s):

Nils Oberhauser ◽

Alessandra Nurisso ◽

Pierre-Alain Carrupt

Keyword(s):

Drug Design ◽

Computer Aided Drug Design ◽

Computer Aided ◽

Lipophilicity Potential ◽

Pymol Plugin ◽

Molecular Lipophilicity Potential

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