How reliable are current docking approaches for structure-based drug design? Lessons from aldose reductase.
Zentgraf M, Steuber H, Koch C, La Motta C, Sartini S, Sotriffer CA, Klebe G, Angew Chem Int Ed Engl, 2007 - link
Addressing protein flexibility and ligand selectivity by "in situ cross-docking".
Zentgraf M, Fokkens J, Sotriffer CA, ChemMedChem, 2006 Dec - link
"In situ cross-docking" to simultaneously address multiple targets.
Sotriffer CA, Dramburg I, J Med Chem, 2005 May 5 - link
Docking into knowledge-based potential fields: a comparative evaluation of DrugScore.
Sotriffer CA, Gohlke H, Klebe G, J Med Chem, 2002 May 9 - link
Automated docking of ligands to antibodies: methods and applications.
Sotriffer CA, Flader W, Winger RH, Rode BM, Liedl KR, Varga JM, Methods, 2000 Mar - link
Ligand binding by antibody IgE Lb4: assessment of binding site preferences using microcalorimetry, docking, and free energy simulations.
Sotriffer CA, Flader W, Cooper A, Rode BM, Linthicum DS, Liedl KR, Varga JM, Biophys J, 1999 Jun - link
Comparative docking studies on ligand binding to the multispecific antibodies IgE-La2 and IgE-Lb4.
Sotriffer CA, Winger RH, Liedl KR, Rode BM, Varga JM, J Comput Aided Mol Des, 1996 Aug - link
Prediction of IgE(Lb4)-ligand complex structures by automated docking.
Winger RH, Liedl KR, Sotriffer CA, Gamper AM, Rode BM, Kroemer RT, Varga JM, J Mol Recognit, 1996 May-Jun - link
Heteroligation of a mouse monoclonal IgE antibody (La2) with small molecules, analysed by computer-aided automated docking.
Sotriffer CA, Liedl KR, Winger RH, Gamper AM, Kroemer RT, Linthicum DS, Rode BM, Varga JM, Mol Immunol, 1996 Feb - link