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

Diplôme Thèse Lipophilicity in computer-aided drug design: new tools and applications eng 2014-12-18 author Oberhauser Nils 735736 director Carrupt Pierre-Alain 135654 director Veuthey Jean-Luc 22317 director Nurisso Alessandra 727149 10.13097/archive-ouverte/unige:47988 urn:nbn:ch:unige-479881 Sc. 4751 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. Molecular Lipophilicity Potential Computer-Aided Drug Design Virtual log P Molecular docking Hydrophobicity Virtual Screening Dewey 615 31 Section des sciences pharmaceutiques 17 false 885 Pharmacochimie 924fecb9-7854-4eb5-b374-aa3e750ae3fe Thesis Public unige_47988.pdf 20220361 application/pdf openAccess Faculté des sciences / Section des sciences pharmaceutiques

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Oberhauser, Nils