Pierce AC, Jacobs M, Stuver-Moody C (2008) J Med Chem 51(6):1972
Hao W, Hu Y, Niu C, Huang X, Chang CPB, Gibbons J, Xu J (2008) Bioorg Med Chem Lett 18(18):4988
Salam NK, Huang TH-W, Kota BP, Kim MS, Li Y, Hibbs DE (2008) Chem Biol Drug Des 71(1):57
Kenyon V, Chorny I, Carvajal WJ, Holman TR, Jacobson MP (2006) J Med Chem 49(4):1356
Li H, Huang J, Chen L, Liu X, Chen T, Zhu J, Lu W, Shen X, Li J, Hilgenfeld R (2009) J Med Chem 52(15):4936
Shah F, Gut J, Legac J, Shivakumar D, Sherman W, Rosenthal PJ, Avery MA (2012) J Chem Inf Model 52(3):696
Kitchen DB, Decornez H, Furr JR, Bajorath J (2004) Nat Rev Drug Disc 3(11):935
Perola E, Walters WP, Charifson PS (2004) Proteins Struct Funct Bioinf 56(2):235
Kellenberger E, Rodrigo J, Muller P, Rognan D (2004) Proteins Struct Funct Bioinf 57(2):225
Sutherland JJ, Nandigam RK, Erickson JA, Vieth M (2007) J Chem Inf Model 47(6):2293
McGaughey GB, Sheridan RP, Bayly CI, Culberson JC, Kreatsoulas C, Lindsley S, Maiorov V, Truchon J-F, Cornell WD (2007) J Chem Inf Model 47(4):1504
Warren GL, Andrews CW, Capelli AM, Clarke B, LaLonde J, Lambert MH, Lindvall M, Nevins N, Semus SF, Senger S (2006) J Med Chem 49(20):5912
Cross JB, Thompson DC, Rai BK, Baber JC, Fan KY, Hu Y, Humblet C (2009) J Chem Inf Model 49(6):1455
Stahl M, Rarey M (2001) J Med Chem 44(7):1035
Schulz-Gasch T, Stahl M (2003) J Mol Model 9(1):47
Bissantz C, Folkers G, Rognan D (2000) J Med Chem 43(25):4759
Cummings MD, DesJarlais RL, Gibbs AC, Mohan V, Jaeger EP (2005) J Med Chem 48(4):962
Chen YZ, Zhi DG (2001) Proteins Struct Funct Bioinf 43(2):217
Santiago DN, Pevzner Y, Durand AA, Tran M, Scheerer RR, Daniel K, Sung S-S, Lee Woodcock H, Guida WC, Brooks WH (2012) J Chem Inf Model 52(8):2192
Huggins DJ, Sherman W, Tidor B (2012) J Med Chem 55(4):1424
Paul N, Kellenberger E, Bret G, Müller P, Rognan D (2004) Proteins Struct Funct Bioinf 54(4):671
Feher M, Williams CI (2012) J Chem Inf Model 52(3):724
Corbeil CR, Moitessier N (2009) J Chem Inf Model 49(4):997
Santos R, Hritz J, Oostenbrink C (2009) J Chem Inf Model 50(1):146
Repasky MP, Murphy RB, Banks JL, Greenwood JR, Tubert-Brohman I, Bhat S, Friesner RA (2012) J Comput Aided Mol Des 26(6):787
Goodsell DS, Olson AJ (1990) Proteins Struct Funct Bioinf 8(3):195
Kuntz ID, Blaney JM, Oatley SJ, Langridge R, Ferrin TE (1982) J Mol Biol 161(2):269
Jones G, Willett P, Glen RC, Leach AR, Taylor R (1997) J Mol Biol 267(3):727
Friesner RA, Banks JL, Murphy RB, Halgren TA, Klicic JJ, Mainz DT, Repasky MP, Knoll EH, Shelley M, Perry JK, Shaw DE, Francis P, Shenkin PS (2004) J Med Chem 47(7):1739
Verdonk ML, Cole JC, Hartshorn MJ, Murray CW, Taylor RD (2003) Proteins Struct Funct Genet 52(4):609
Halgren TA, Murphy RB, Friesner RA, Beard HS, Frye LL, Pollard WT, Banks JL (2004) J Med Chem 47(7):1750
Jain AN (2007) J Comput Aided Mol Des 21(5):281
Verdonk ML, Berdini V, Hartshorn MJ, Mooij WTM, Murray CW, Taylor RD, Watson P (2004) J Chem Inf Comput Sci 44(3):793
Friesner RA, Murphy RB, Repasky MP, Frye LL, Greenwood JR, Halgren TA, Sanschagrin PC, Mainz DT (2006) J Med Chem 49(21):6177
Graves AP, Shivakumar DM, Boyce SE, Jacobson MP, Case DA, Shoichet BK (2008) J Mol Biol 377(3):914
Morris GM, Goodsell DS, Halliday RS, Huey R, Hart WE, Belew RK, Olson AJ (1998) J Comput Chem 19(14):1639
Stroganov OV, Novikov FN, Stroylov VS, Kulkov V, Chilov GG (2008) J Chem Inf Model 48(12):2371
Claussen H, Buning C, Rarey M, Lengauer T (2001) J Mol Biol 308(2):377
Sherman W, Day T, Jacobson MP, Friesner RA, Farid R (2006) J Med Chem 49(2):534
Nabuurs SB, Wagener M, de Vlieg J (2007) J Med Chem 50(26):6507
Moitessier N, Therrien E, Hanessian S (2006) J Med Chem 49(20):5885
Corbeil CR, Englebienne P, Moitessier N (2007) J Chem Inf Model 47(2):435
Liu M, Bender SA, Cuny GD, Sherman W, Glicksman M, Ray SS (2013) Biochemistry (Mosc) 52(10):1725
Beuming T, Sherman W (2012) J Chem Inf Model 52(12):3263
Sherman W, Beard HS, Farid R (2006) Chem Biol Drug Des 67(1):83
Osguthorpe DJ, Sherman W, Hagler AT (2012) J Phys Chem B 116(23):6952
Osguthorpe DJ, Sherman W, Hagler AT (2012) Chem Biol Drug Design 80(2):182
Cavasotto CN, Abagyan RA (2004) J Mol Biol 337(1):209
Ferrari AM, Wei BQ, Costantino L, Shoichet BK (2004) J Med Chem 47(21):5076
Broughton HB (2000) J Mol Graph Modell 18(3):247
Rao S, Sanschagrin PC, Greenwood JR, Repasky MP, Sherman W, Farid R (2008) J Comput Aided Mol Des 22(9):621
Salam NK, Nuti R, Sherman W (2009) J Chem Inf Model 49(10):2356
1 K Drug-Like Ligand Decoys Set. http://www.schrodinger.com/productpage/14/5/79/ . Accessed 2012. Schrodinger, Inc.
Huang N, Shoichet BK, Irwin JJ (2006) J Med Chem 49(23):6789
LigPrep v2.5. Portland, OR: Schrödinger, Inc.; 2011
Epik v2.2. Portland, OR: Schrödinger, Inc.; 2011
Shelley JC, Cholleti A, Frye LL, Greenwood JR, Timlin MR, Uchimaya M (2007) J Comput Aided Mol Des 21(12):681
Bernstein FC, Koetzle TF, Williams GJB, Meyer EF, Brice MD, Rodgers JR, Kennard O, Shimanouchi T, Tasumi M (1977) J Mol Biol 112(3):535
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE (2000) Nucleic Acids Res 28(1):235
Maestro v9.2. Portland, OR: Schrödinger, Inc.; 2011
Banks JL, Beard HS, Cao Y, Cho AE, Damm W, Farid R, Felts AK, Halgren TA, Mainz DT, Maple JR, Murphy R, Philipp DM, Repasky MP, Zhang LY, Berne BJ, Friesner RA, Gallicchio E, Levy RM (2005) J Comput Chem 26:1752
Jorgensen WL, Tirado-Rives J (1988) J Am Chem Soc 110:1657
Kaminski GA, Friesner RA, Tirado-Rives J, Jorgensen WL (2001) J Phys Chem B 105(28):6474
Shivakumar D, Williams J, Wu Y, Damm W, Shelley J, Sherman W (2010) J Chem Theory Comput 6(5):1509
Österberg F, Morris GM, Sanner MF, Olson AJ, Goodsell DS (2002) Proteins Struct Funct Genet 46(1):34
Rarey M, Kramer B, Lengauer T (1999) Proteins Struct Funct Bioinf 34(1):17
Verdonk ML, Chessari G, Cole JC, Hartshorn MJ, Murray CW, Nissink JWM, Taylor RD, Taylor R (2005) J Med Chem 48(20):6504
de Graaf C, Oostenbrink C, Keizers PHJ, van der Wijst T, Jongejan A, Vermeulen NPE (2006) J Med Chem 49(8):2417
Myrianthopoulos V, Kritsanida M, Gaboriaud-Kolar N, Magiatis P, Ferandin Y, Durieu E, Lozach O, Cappel D, Soundararajan M, Filippakopoulos P, Sherman W, Knapp S, Meijer L, Mikros E, Skaltsounis A-L (2012) ACS Medicinal Chem Lett 4(1):22
Beuming T, Che Y, Abel R, Kim B, Shanmugasundaram V, Sherman W (2011) Proteins Struct Funct Bioinf 80:871
Glide v5.7. Portland, OR: Schrödinger, Inc.; 2011
Truchon J-F, Bayly CI (2007) J Chem Inf Model 47(2):488
Bird LE, Ren J, Wright A, Leslie KD, Degreve B, Balzarini J, Stammers DK (2003) J Biol Chem 278(27):24680
Nicholls A (2008) J Comput Aided Mol Des 22(3):239
de Beer S, Vermeulen NPE, Oostenbrink C (2010) Curr Top Med Chem 10(1):55
Katritch V, Jaakola V-P, Lane JR, Lin J, Ijzerman AP, Yeager M, Kufareva I, Stevens RC, Abagyan R (2010) J Med Chem 53(4):1799
Huang N, Shoichet BK (2008) J Med Chem 51(16):4862
Abel R, Young T, Farid R, Berne BJ, Friesner RA (2008) J Am Chem Soc 130(9):2817
Young T, Abel R, Kim B, Berne BJ, Friesner RA (2007) PNAS 104:808
Abel R, Salam NK, Shelley J, Farid R, Friesner RA, Sherman W (2011) ChemMedChem 6(6):1049
Guimaraes CRW, Mathiowetz AM (2010) J Chem Inf Model 50(4):547
Kalid O, Warshaviak DT, Shechter S, Sherman W, Shacham S (2012) J Comput Aided Mol Des 26(11):1217
