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Geschwindner S, Griffen EJ, Kenny PW, Nowak T, Olsson LL, Sanganee H, Shapiro AB
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case studies from AstraZeneca’s drug discovery programmes. Curr Top Med Chem 7
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Walk-Through of Fragment Lead Identification Using Surface Plasmon Resonance. Methods
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the detection and characterization of promiscuous inhibitors. J Med Chem 51(3):574–580
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screening using FastStep injections. Anal Biochem 407(2):270–277
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301
solvation. A fast analytical method for the calculation of approximate Born radii. The J Phys
Chem A 101(16):3005–3014
122. Ghosh S, Nie A, An J, Huang Z (2006) Structure-based virtual screening of chemical
libraries for drug discovery. Curr Opin Chem Biol 10(3):194–202
123. Shoichet BK (2004) Virtual screening of chemical libraries. Nature 432(7019):862–865
124. Shuker SB, Hajduk PJ, Meadows RP, Fesik SW (1996) Discovering high-affinity ligands for
proteins: SAR by NMR. Science 274(5292):1531–1534
125. Verlinde CL, Fan E, Shibata S, Zhang Z, Sun Z, Deng W, Ross J, Kim J, Xiao L,
Arakaki TL, Bosch J, Bosch J, Caruthers JM, Larson ET, Letrong I, Napuli A, Kelly A,
Mueller N, Zucker F, Van Voorhis WC, Buckner FS, Merritt EA, Hol WG (2009)
Fragment-based cocktail crystallography by the medical structural genomics of pathogenic
protozoa consortium. Curr Top Med Chem 9(18):1678–1687
126. Maurer T, Garrenton LS, Oh A, Pitts K, Anderson DJ, Skelton NJ, Fauber BP, Pan B,
Malek S, Stokoe D, Ludlam MJ, Bowman KK, Wu J, Giannetti AM, Starovasnik MA,
Mellman I, Jackson PK, Rudolph J, Wang W, Fang G (2012) Smallmolecule ligands bind to
a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity. In:
Proceedings of the National Academy of Sciences of the United States of America, 109,
pp 5299–5304
127. Sun Q, Burke JP, Phan J, Burns MC, Olejniczak ET, Waterson AG, Lee T, Rossanese OW,
Fesik SW (2012) Discovery of small molecules that bind to K-Ras and inhibit Sos-mediated
activation. Angewandte Chemie 124(25):6244–6247
128. Ostrem JM, Peters U, Sos ML, Wells JA, Shokat KM (2013) K-Ras (G12C) inhibitors
allosterically control GTP affinity and effector interactions. Nature 503(7477):548–551
129. Yin Z, Whittell LR, Wang Y, Jergic S, Liu M, Harry EJ, Dixon NE, Beck JL, Kelso MJ,
Oakley AJ (2014) Discovery of lead compounds targeting the bacterial sliding clamp using a
fragment-based approach. J Med Chem 57(6):2799–2806
130. Darby JF, Landström J, Roth C, He Y, Davies GJ, Hubbard RE (2014) Discovery of
Selective Small-Molecule Activators of a Bacterial Glycoside Hydrolase. Angew Chem Int
Ed 53(49):13419–13423
131. Komander D, Rape M (2012) The ubiquitin code. Annu Rev Biochem 81:203–229
132. Lau WF, Withka JM, Hepworth D, Magee TV, Du YJ, Bakken GA, Miller MD,
Hendsch ZS, Thanabal V, Kolodziej SA, Hu Q, Narasimhan LS, Love R, Charlton ME,
Hughes S, van Hoorn WP, Mills JE, Xing L (2011) Design of a multi-purpose fragment
screening library using molecular complexity and orthogonal diversity metrics.
J Comput-Aided Mol Des 25(7):621
133. Doak BC, Morton CJ, Simpson JS, Scanlon MJ (2014) Design and evaluation of the
performance of an NMR screening fragment library. Aust J Chem 66(12):1465–1472
134. Albert JS, Blomberg N, Breeze AL, Brown AJ, Burrows JN, Edwards PD, Folmer RH,
Geschwindner S, Griffen EJ, Kenny PW, Nowak T, Olsson LL, Sanganee H, Shapiro AB
(2007) An integrated approach to fragment-based lead generation: philosophy, strategy and
case studies from AstraZeneca’s drug discovery programmes. Curr Top Med Chem 7
(16):1600–1629
135. Giannetti AM (2011) 8 From Experimental Design to Validated Hits: A Comprehensive
Walk-Through of Fragment Lead Identification Using Surface Plasmon Resonance. Methods
Enzymol 493:169
136. Giannetti AM, Koch BD, Browner MF (2008) Surface plasmon resonance based assay for
the detection and characterization of promiscuous inhibitors. J Med Chem 51(3):574–580
137. Rich RL, Quinn JG, Morton T, Stepp JD, Myszka DG (2010) Biosensor-based fragment
screening using FastStep injections. Anal Biochem 407(2):270–277
138. Siegal G, Hollander JG (2009) Target immobilization and NMR screening of fragments in
early drug discovery. Curr Top Med Chem 9(18):1736–1745
Structure-Based Drug Design…
301