LIGSITE: automatic and efficient detection of potential small molecule-binding sites in proteins. Export

@article{citeulike:973820, abstract = {LIGSITE is a new program for the automatic and time-efficient detection of pockets on the surface of proteins that may act as binding sites for small molecule ligands. Pockets are identified with a series of simple operations on a cubic grid. Using a set of receptor-ligand complexes we show that LIGSITE is able to identify the binding sites of small molecule ligands with high precision. The main advantage of LIGSITE is its speed. Typical search times are in the range of 5 to 20 s for medium-sized proteins. LIGSITE is therefore well suited for identification of pockets in large sets of proteins (e.g., protein families) for comparative studies. For graphical display LIGSITE produces VRML representations of the protein-ligand complex and the binding site for display with a VRML viewer such as WebSpace from SGI.}, address = {Department of Pharmaceutical Chemistry, University of Marburg, Germany.}, author = {Hendlich, M. and Rippmann, F. and Barnickel, G.}, citeulike-article-id = {973820}, citeulike-linkout-0 = {http://view.ncbi.nlm.nih.gov/pubmed/9704298}, citeulike-linkout-1 = {http://www.hubmed.org/display.cgi?uids=9704298}, issn = {1093-3263}, journal = {J Mol Graph Model}, keywords = {algorithm, binding, geometric, identification, site}, month = {December}, number = {6}, posted-at = {2006-12-04 21:14:14}, priority = {2}, title = {LIGSITE: automatic and efficient detection of potential small molecule-binding sites in proteins.}, url = {http://view.ncbi.nlm.nih.gov/pubmed/9704298}, volume = {15}, year = {1997} }

TY - JOUR ID - citeulike:973820 L3 - citeulike-article-id:973820 N2 - LIGSITE is a new program for the automatic and time-efficient detection of pockets on the surface of proteins that may act as binding sites for small molecule ligands. Pockets are identified with a series of simple operations on a cubic grid. Using a set of receptor-ligand complexes we show that LIGSITE is able to identify the binding sites of small molecule ligands with high precision. The main advantage of LIGSITE is its speed. Typical search times are in the range of 5 to 20 s for medium-sized proteins. LIGSITE is therefore well suited for identification of pockets in large sets of proteins (e.g., protein families) for comparative studies. For graphical display LIGSITE produces VRML representations of the protein-ligand complex and the binding site for display with a VRML viewer such as WebSpace from SGI. IS - 6 JF - J Mol Graph Model SN - 1093-3263 AD - Department of Pharmaceutical Chemistry, University of Marburg, Germany. TI - LIGSITE: automatic and efficient detection of potential small molecule-binding sites in proteins. VL - 15 KW - algorithm KW - binding KW - geometric KW - identification KW - site AU - Hendlich, M AU - Rippmann, F AU - Barnickel, G PY - 1997/12// UR - http://view.ncbi.nlm.nih.gov/pubmed/9704298 ER -