Development of a computational method for reaction-driven de novo design of druglike compounds [Elektronische Ressource] / von Markus Hartenfeller

Development of a computational method for reaction-driven de novo design of druglike compounds Dissertation zur Erlangung des Doktorgrades der Naturwissenschaften vorgelegt beim Fachbereich 15 der Johann Wolfgang Goethe-Universität in Frankfurt am Main von Markus Hartenfeller aus Friedberg Frankfurt 2010 (D 30)  vom Fachbereich 15 der Johann Wolfgang Goethe-Universität als Dissertation angenommen. Dekan: Prof. Dr. Anna Starzinski-Powitz Gutachter: Prof. Dr. Gisbert Schneider Prof. Dr. Holger Stark Datum der Disputation:   2 Index of Contents Index of Contents ..................................................................................................................... 3  Abbreviations............................ 5  1 Introduction........................... 6  1.1 Computer-assisted De Novo Design of Drug Candidate Structures ....................................... 7  1.1.1 Scoring Strategies .................................................................................. 8  1.1.2 Assembly Strategies............. 11  1.1.3 Search Strategies.................................................. 16  1.1.4 Multi-objective Optimization and Feasibility by Chemical Synthesis ................................ 20  1.2 Examples of Software Tools for Molecular De Novo Design................. 22  1.2.1 LUDI ...........................................