Docking and Structure-based Design

In order to monitor the importance of isomeric hydrogen placements for docking and structure-based design, a large dataset of protein-ligand complexes was automatically... 

Kelly, M.D. and Mancera, R.L. (2004) Expanded interaction fingerprint method for analyzing ligand binding modes in docking and structure-based design. Journal of Chemical Information and Computer Sciences, 44, 1942-1951. 

Inorganic Three-dimensional Structure Databases Molecular Docking and Structure-based Design Protein Data Bank (PDB) A Database of 3D Structural Information of Biological Macromolecules Structural Similarity Measures for Database Searching Structure and Substructure Searching Structure Databases Structure Representation Three-dimensional Structure Searching,... 

Combinatorial Chemistry Combinatorial Libraries Structure-Activity Analysis Combinatorics of Small Molecular Structures Competitive Molecular Field Analysis (CoM-FA) Drug Design Molecular Docking and Structure-based Design Quantitative Structure-Activity Relationships in Drug Design Quantitative Structure-Property Relationships (QSPR). 

Computer Graphics and Molecular Modeling Conformational Analysis 1 Electrostatic Catalysis Molecular Docking and Structure-based Design Protein Structure Prediction in ID, 2D, and 3D Structural Chemistry Application of Mathematics Symmetry and Chirality Continuous Measures Symmetry in Chemistry. 

Although somewhat out of date, the program is still available from QCPE and has an after-life in at least two recent programs MIMUMBA for conformational analysis and FlexX for the automatic and flexible docking of ligands into receptor sites of proteins (see Molecular Docking and Structure-based Design). 

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