Incremental construction algorithms

Rarey M, B Kramer, T Lengauer and G Klebe 1996. A Fast Flexible Docking Method Using a Incremental Construction Algorithm. Journal of Molecular Biology 261 470-489,... 

Kramer B, Rarey M, Lengauer T. Evaluation of the FlexX incremental construction algorithm for protein ligand docking. Proteins Struct Fund Genet 1999 37 228-41. 

Rarey, M., Kramer, B., Lengauer, T., and Klebe G. (1996) A fast flexible docking method using an incremental construction algorithm. J. Mol. Biol. 261,470-489. 

FlexX Automated docking program with incremental construction algorithm and regression-based scoring function... 

Flexible Docking Method Using an Incremental Construction Algorithm. 

P. D. J. Grootenhuis,. Comput.-Aided Mol. Des., 13, 167 (1999). Comparison of Two Implementations of the Incremental Construction Algorithm in Flexible Docking of Thrombin Inhibitors. 

Evaluation of the FlexX Incremental Construction Algorithm for Protein-Ligand Docking. 

An alternative to sequential docking can be followed if combinatorial libraries are evaluated. Quite a few programs have been specifically designed for speed-up by so-called combinatorial docking. They profit from the structured, incremental nature of combinatorial libraries and the fact that molecules of a combinatorial library consist of a common core. This core is assumed to form common specific interactions with the receptor (possibly supported by experimental evidence) and can thus be prepositioned in the binding pocket in one or a few similar orientations. It then serves as skeleton for the addition of substituents. Obviously, this step is ideally suited for incremental construction algorithms (361)... 

Hoffmann et al. [116] combined the incremental construction algorithm in FlexX with an MD-based procedure for post-optimization. First, FlexX is used to create a sample of a few hundred ligand placements. The goal of... 

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