Small Molecule Docking and Scoring

Chapter 1 Small Molecule Docking and Scoring Ingo Muegge, Ingo Muegge Bayer Research Center, 400 Morgan Lane, West Haven, Connecticut 06516Search for more papers by this authorMatthias Rarey, Matthias Rarey German National Research Center for Information Technology (GMD), Institute for Algorithms and Scientific Computing (SCAI), Schloss Birlinghoven, D-53754 Sankt Augustin, GermanySearch for more papers by this author Ingo Muegge, Ingo Muegge Bayer Research Center, 400 Morgan Lane, West Haven, Connecticut 06516Search for more papers by this authorMatthias Rarey, Matthias Rarey German National Research Center for Information Technology (GMD), Institute for Algorithms and Scientific Computing (SCAI), Schloss Birlinghoven, D-53754 Sankt Augustin, GermanySearch for more papers by this author Book Editor(s):Kenny B. Lipkowitz, Kenny B. Lipkowitz Department of Chemistry, Indiana University—Purdue University at Indianapolis, 402 North Blackford Street, Indianapolis, Indiana 46202–3274, USASearch for more papers by this authorDonald B. Boyd, Donald B. Boyd Department of Chemistry, Indiana University—Purdue University at Indianapolis, 402 North Blackford Street, Indianapolis, Indiana 46202–3274, USASearch for more papers by this author First published: 13 July 2001 https://doi.org/10.1002/0471224413.ch1Citations: 84Book Series:Reviews in Computational Chemistry AboutPDFPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Summary Chapter 1 is a tutorial on small molecules docking to proteins primarily. Determination of the structure of ligand-receptor complexes is important to computer-aided drug design. Topics covered include: Algorithms for Molecular Docking The Docking Problem Placing Fragments and Rigid Molecules Flexible Ligand Docking Handling Protein Flexibility Docking of Combinatorial Libraries Shape and Chemical Complementary Scores Force Field Scoring Empirical Scoring Functions Knowledge-Based Scoring Functions Comparing Scoring Functions in Docking Experiments – Consensus scoring Protein Data Preparation Ligand Database Preparation Docking Calculation Post-Processing Docking as Virtual Screening Tool Docking as a Ligand Design Tool Citing Literature Reviews in Computational Chemistry, Volume 17 RelatedInformation