Time-efficient flexible superposition of medium-sized molecules


We present an efficient algorithm for the structural alignment of medium-sized organic molecules. The algorithm has been developed for applications in 3D QSAR and in receptor modeling. The method assumes one of the molecules, the reference ligand, to be presented in the conformation that it adopts inside the receptor pocket. The second molecule, the test… (More)
DOI: 10.1023/A:1007959729800


Cite this paper

@article{Lemmen1997TimeefficientFS, title={Time-efficient flexible superposition of medium-sized molecules}, author={Christian Lemmen and Thomas Lengauer}, journal={Journal of computer-aided molecular design}, year={1997}, volume={11 4}, pages={357-68} }