Virtual Compound Libraries and Molecular Modeling 761

Roger M. Brunne, Gerhard Hessler, and Ingo Muegge

27.1 Introduction 761

27.2 Lead-finding Libraries 762

27.2.1 Diversity Assessment of Library Compounds 762

27.2.2 ''Drug-likeness'' of Library Compounds 763

27.3 Focused Libraries 765

27.3.1 Targeting Protein Families 766

27.3.2 Privileged Structures 767

27.3.3 Similarity 770

27.3.4 Docking 772

27.4 Methods for Library Optimization 774

27.4.1 Genetic Algorithm 775

27.4.2 Fitness Function 775

27.4.2.1 Potency 775

27.4.2.2 Diversity 776

27.4.2.3 Physicochemical Properties 776

27.5 Conclusion 778 References 781

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