a multidimensional strategy to detect polypharmacological targets in the absence of structural and sequence homology多维检测polypharmacological战略目标缺乏结构和序列同源性.pdfVIP

A Multidimensional Strategy to Detect Polypharmacological Targets in the Absence of Structural and Sequence Homology 1 2 3 4 4 Jacob D. Durrant *, Rommie E. Amaro , Lei Xie , Michael D. Urbaniak , Michael A. J. Ferguson , Antti 5 5 6 7 8 Haapalainen , Zhijun Chen , Anne Marie Di Guilmi , Frank Wunder , Philip E. Bourne , J. Andrew McCammon2,8,9 1 Biomedical Sciences Program, University of California San Diego, La Jolla, California, United States of America, 2 Department of Chemistry Biochemistry, NSF Center for Theoretical Biological Physics, National Biomedical Computation Resource, University of California San Diego, La Jolla, California, United States of America, 3 San Diego Supercomputer Center and Department of Pharmacology, University of California San Diego, La Jolla, California, United States of America, 4 Division of Biological Chemistry and Drug Discovery, College of Life Sciences, University of Dundee, Dundee, United Kingdom, 5 Biocenter Oulu and Department of Biochemistry, University of ´ Oulu, Oulu, Finland, 6 Institut de Biologie Structurale CEA; CNRS UMR 5075; Universite Joseph Fourier, Partnership for Structural Biology, Grenoble, France, 7 Lead Discovery Wuppertal, Bayer Schering Pharma AG, Wuppertal, Germany, 8 Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, California, United States of America, 9 Howard Hughes Medical Institute, University of California San Diego, La Jolla, California, United States of America Abstract Conventional drug design embr