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Lipophilicity in computer-aided drug design: new tools and applications

Defense Thèse de doctorat : Univ. Genève, 2014 - Sc. 4751 - 2014/12/18
Abstract In the past decades computer-aided drug design (CADD) has become an integral part in the process of drug development. Computational methods require accurate description of chemical forces and interactions, of which the complex contribution of hydrophobicity is often only described by van der Waals energies. One way to achieve a more accurate description of hydrophobicity is the application of the molecular lipophilicity potential (MLP). The MLP is a molecular interaction field (MIF) that is based on the octanol-water partition coefficient log P. The MLP Tools suite, developed as a free plugin for the molecular viewing software PyMOL implements different MLP-based strategies for CADD. These include calculation of lipophilicity in proteins, conformation-dependent calculation of log P and scoring of lipophilic interactions. The AutoDockMLP method uses MLP values to improve description of hydrophobicity in the docking software AutoDock. As a further improvement of the MLP-based methods, a new fragment system was developed and tested.
Keywords Molecular Lipophilicity PotentialComputer-Aided Drug DesignVirtual log PMolecular dockingHydrophobicityVirtual Screening
URN: urn:nbn:ch:unige-479881
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Research group Pharmacochimie
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OBERHAUSER, Nils. Lipophilicity in computer-aided drug design: new tools and applications. Université de Genève. Thèse, 2014. https://archive-ouverte.unige.ch/unige:47988

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Deposited on : 2015-03-09

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