-
2
-
-
1642357706
-
The Many Roles of Computation in Drug Discovery
-
DOI 10.1126/science.1096361
-
WL Jorgensen 2004 Science 303 1813 1818 10.1126/science.1096361 1:CAS:528:DC%2BD2cXitFehu7w%3D (Pubitemid 38374866)
-
(2004)
Science
, vol.303
, Issue.5665
, pp. 1813-1818
-
-
Jorgensen, W.L.1
-
5
-
-
1642354534
-
Surviving the Blockbuster Syndrome
-
DOI 10.1126/science.303.5665.1796
-
RF Service 2004 Science 303 1796 1799 10.1126/science.303.5665.1796 (Pubitemid 38374862)
-
(2004)
Science
, vol.303
, Issue.5665
, pp. 1796-1799
-
-
Service, R.F.1
-
6
-
-
0842304458
-
Inhibitors of Serine Proteases as Potential Therapeutic Agents: The Road from Thrombin to Tryptase to Cathepsin G
-
DOI 10.1021/jm030493t
-
BE Maryanoff 2004 J Med Chem 47 769 787 10.1021/jm030493t 1:CAS:528:DC%2BD2cXksFOgsQ%3D%3D (Pubitemid 38176781)
-
(2004)
Journal of Medicinal Chemistry
, vol.47
, Issue.4
, pp. 769-787
-
-
Maryanoff, B.E.1
-
7
-
-
70350065456
-
-
10.1021/jm900141j 1:CAS:528:DC%2BD1MXkvVGgtr4%3D
-
BE Maryanoff 2009 J Med Chem 52 3431 3440 10.1021/jm900141j 1:CAS:528:DC%2BD1MXkvVGgtr4%3D
-
(2009)
J Med Chem
, vol.52
, pp. 3431-3440
-
-
Maryanoff, B.E.1
-
8
-
-
77957231785
-
-
10.1016/j.tibs.2010.04.009 1:CAS:528:DC%2BC3cXht1Cgu77F
-
P Csermely R Palotai R Nussinov 2010 Trends Biochem Sci 35 539 546 10.1016/j.tibs.2010.04.009 1:CAS:528:DC%2BC3cXht1Cgu77F
-
(2010)
Trends Biochem Sci
, vol.35
, pp. 539-546
-
-
Csermely, P.1
Palotai, R.2
Nussinov, R.3
-
11
-
-
0037125501
-
Studying enzyme binding specificity in acetylcholinesterase using a combined molecular dynamics and multiple docking approach
-
DOI 10.1021/ja020429l
-
J Kua Y Zhang JA McCammon 2002 J Am Chem Soc 124 8260 8267 10.1021/ja020429l 1:CAS:528:DC%2BD38Xks1arur8%3D (Pubitemid 34875385)
-
(2002)
Journal of the American Chemical Society
, vol.124
, Issue.28
, pp. 8260-8267
-
-
Kua, J.1
Zhang, Y.2
McCammon, J.A.3
-
12
-
-
33747200808
-
Combining docking and molecular dynamic simulations in drug design
-
DOI 10.1002/med.20067
-
H Alonso AA Bliznyuk JE Gready 2006 Med Res Rev 26 531 568 10.1002/med.20067 1:CAS:528:DC%2BD28XpsFGru7o%3D (Pubitemid 44230412)
-
(2006)
Medicinal Research Reviews
, vol.26
, Issue.5
, pp. 531-568
-
-
Alonso, H.1
Bliznyuk, A.A.2
Gready, J.E.3
-
13
-
-
3142716857
-
-
10.1063/1.1755656 1:CAS:528:DC%2BD2cXkvVant7w%3D
-
D Hamelberg J Mongan JA McCammon 2004 J Chem Phys 120 11919 11929 10.1063/1.1755656 1:CAS:528:DC%2BD2cXkvVant7w%3D
-
(2004)
J Chem Phys
, vol.120
, pp. 11919-11929
-
-
Hamelberg, D.1
Mongan, J.2
McCammon, J.A.3
-
16
-
-
17044393884
-
-
10.1016/j.sbi.2005.02.005 1:CAS:528:DC%2BD2MXjtlaltLk%3D
-
V Tozzini 2005 Curr Opin Struct Biol 15 144 150 10.1016/j.sbi.2005.02.005 1:CAS:528:DC%2BD2MXjtlaltLk%3D
-
(2005)
Curr Opin Struct Biol
, vol.15
, pp. 144-150
-
-
Tozzini, V.1
-
17
-
-
34147177151
-
Improved sampling methods for molecular simulation
-
DOI 10.1016/j.sbi.2007.03.003, PII S0959440X07000334, Theory and Simulation / Mecromolecular Assemblages
-
H Lei Y Duan 2007 Curr Opin Struct Biol 17 187 191 10.1016/j.sbi.2007.03. 003 1:CAS:528:DC%2BD2sXksFehtLY%3D (Pubitemid 46575250)
-
(2007)
Current Opinion in Structural Biology
, vol.17
, Issue.2
, pp. 187-191
-
-
Lei, H.1
Duan, Y.2
-
21
-
-
33645887230
-
-
10.1016/j.drudis.2006.02.001
-
R Macarron 2006 Drug Discov Today 11 277 279 10.1016/j.drudis.2006.02.001
-
(2006)
Drug Discov Today
, vol.11
, pp. 277-279
-
-
MacArron, R.1
-
22
-
-
29144531173
-
The druggable genome: An update
-
DOI 10.1016/S1359-6446(05)03666-4, PII S1359644605036664
-
AP Russ S Lampel 2005 Drug Discov Today 10 1607 1610 10.1016/S1359- 6446(05)03666-4 (Pubitemid 41817609)
-
(2005)
Drug Discovery Today
, vol.10
, Issue.23-24
, pp. 1607-1610
-
-
Russ, A.P.1
Lampel, S.2
-
24
-
-
17144373303
-
Druggability indices for protein targets derived from NMr-based screening data
-
DOI 10.1021/jm049131r
-
PJ Hajduk JR Huth SW Fesik 2005 J Med Chem 48 2518 2525 10.1021/jm049131r 1:CAS:528:DC%2BD2MXhslajtr0%3D (Pubitemid 40516441)
-
(2005)
Journal of Medicinal Chemistry
, vol.48
, Issue.7
, pp. 2518-2525
-
-
Hajduk, P.J.1
Huth, J.R.2
Fesik, S.W.3
-
25
-
-
33846155913
-
Structure-based maximal affinity model predicts small-molecule druggability
-
DOI 10.1038/nbt1273, PII NBT1273
-
AC Cheng RG Coleman KT Smyth Q Cao P Soulard DR Caffrey AC Salzberg ES Huang 2007 Nat Biotechnol 25 71 75 10.1038/nbt1273 (Pubitemid 46087905)
-
(2007)
Nature Biotechnology
, vol.25
, Issue.1
, pp. 71-75
-
-
Cheng, A.C.1
Coleman, R.G.2
Smyth, K.T.3
Cao, Q.4
Soulard, P.5
Caffrey, D.R.6
Salzberg, A.C.7
Huang, E.S.8
-
26
-
-
77955397914
-
-
10.1021/jm100574m 1:CAS:528:DC%2BC3cXos1ektLo%3D
-
P Schmidtke X Barril 2010 J Med Chem 53 5858 5867 10.1021/jm100574m 1:CAS:528:DC%2BC3cXos1ektLo%3D
-
(2010)
J Med Chem
, vol.53
, pp. 5858-5867
-
-
Schmidtke, P.1
Barril, X.2
-
30
-
-
0037008160
-
-
10.1002/1521-3773(2002 0802)41:15<2644::AID-AN IE2644>3.0.CO;2-O 1:CAS:528:DC%2BD38Xmt1entbw%3D
-
H Gohlke G Klebe 2002 Angew Chem 41 2644 2676 10.1002/1521-3773(20020802) 41:15<2644::AID-ANIE2644>3.0.CO;2-O 1:CAS:528:DC%2BD38Xmt1entbw%3D
-
(2002)
Angew Chem
, vol.41
, pp. 2644-2676
-
-
Gohlke, H.1
Klebe, G.2
-
31
-
-
77953631827
-
-
10.1021/jm100112j 1:CAS:528:DC%2BC3cXjvFKjtbs%3D
-
C Bissantz B Kuhn M Stahl 2010 J Med Chem 53 5061 5084 10.1021/jm100112j 1:CAS:528:DC%2BC3cXjvFKjtbs%3D
-
(2010)
J Med Chem
, vol.53
, pp. 5061-5084
-
-
Bissantz, C.1
Kuhn, B.2
Stahl, M.3
-
32
-
-
7244258931
-
Quantifying intermolecular interactions: Guidelines for the molecular recognition toolbox
-
DOI 10.1002/anie.200301739
-
CA Hunter 2004 Ang Chem Int Ed 43 5310 5324 10.1002/anie.200301739 1:CAS:528:DC%2BD2cXptVanur4%3D (Pubitemid 39433908)
-
(2004)
Angewandte Chemie - International Edition
, vol.43
, Issue.40
, pp. 5310-5324
-
-
Hunter, C.A.1
-
34
-
-
34447275949
-
Ligand docking and structure-based virtual screening in drug discovery
-
DOI 10.2174/156802607780906753
-
CN Cavasotto AJ Orry 2007 Curr Top Med Chem 7 1006 1014 10.2174/156802607780906753 1:CAS:528:DC%2BD2sXnvFantrs%3D (Pubitemid 47040528)
-
(2007)
Current Topics in Medicinal Chemistry
, vol.7
, Issue.10
, pp. 1006-1014
-
-
Cavasotto, C.N.1
Orry, A.J.W.2
-
35
-
-
33749260698
-
A critical assessment of docking programs and scoring functions
-
DOI 10.1021/jm050362n
-
GL Warren CW Andrews AM Capelli B Clarke J LaLonde MH Lambert M Lindvall N Nevins SF Semus S Senger G Tedesco ID Wall JM Woolven CE Peishoff MS Head 2006 J Med Chem 49 5912 5931 10.1021/jm050362n 1:CAS:528:DC%2BD2MXnslOrtrY%3D (Pubitemid 44484938)
-
(2006)
Journal of Medicinal Chemistry
, vol.49
, Issue.20
, pp. 5912-5931
-
-
Warren, G.L.1
Andrews, C.W.2
Capelli, A.-M.3
Clarke, B.4
LaLonde, J.5
Lambert, M.H.6
Lindvall, M.7
Nevins, N.8
Semus, S.F.9
Senger, S.10
Tedesco, G.11
Wall, I.D.12
Woolven, J.M.13
Peishoff, C.E.14
Head, M.S.15
-
38
-
-
33746872935
-
Accurate prediction of the relative potencies of members of a series of kinase inhibitors using molecular docking and MM-GBSA scoring
-
DOI 10.1021/jm060522a
-
PD Lyne ML Lamb JC Saeh 2006 J Med Chem 49 4805 4808 10.1021/jm060522a 1:CAS:528:DC%2BD28XmvFGjs7s%3D (Pubitemid 44201037)
-
(2006)
Journal of Medicinal Chemistry
, vol.49
, Issue.16
, pp. 4805-4808
-
-
Lyne, P.D.1
Lamb, M.L.2
Saeh, J.C.3
-
39
-
-
34547666868
-
Rapid estimation of relative protein-ligand binding affinities using a high-throughput version of MM-PBSA
-
DOI 10.1021/ci700041j
-
SP Brown SW Muchmore 2007 J Chem Inf Model 47 1493 1503 10.1021/ci700041j 1:CAS:528:DC%2BD2sXls1SmtbY%3D (Pubitemid 47210052)
-
(2007)
Journal of Chemical Information and Modeling
, vol.47
, Issue.4
, pp. 1493-1503
-
-
Brown, S.P.1
Muchmore, S.W.2
-
42
-
-
69949089936
-
-
Camps P, Formosa X, Galdeano C, Muñoz-Torrero D, Ramírez L, Gómez E, Isambert N, Lavilla R, Badia A, Clos MV, Bartolini M, Mancini F, Andrisano V, Arce MP, Rodríguez-Franco MI, Huertas O, Dafni T, Luque FJ (2009) J Med Chem 52:5365-5379
-
(2009)
J Med Chem
, vol.52
, pp. 5365-5379
-
-
Camps P, F.1
-
51
-
-
7044239742
-
-
10.1021/cr00023a004 1:CAS:528:DyaK3sXmt1Sktr0%3D
-
PA Kollman 1993 Chem Rev 93 2395 2417 10.1021/cr00023a004 1:CAS:528:DyaK3sXmt1Sktr0%3D
-
(1993)
Chem Rev
, vol.93
, pp. 2395-2417
-
-
Kollman, P.A.1
-
52
-
-
62849084788
-
Free energy calculations. Theory and applications in chemistry and biology
-
Chipot C, Pohorille A (eds) Springer, Berlin
-
Free energy calculations. Theory and applications in chemistry and biology (2007) Chipot C, Pohorille A (eds) Springer series in chemical physics, vol 86. Springer, Berlin
-
(2007)
Springer Series in Chemical Physics
, vol.86
-
-
-
53
-
-
67649225348
-
-
10.1021/ar800236t 1:CAS:528:DC%2BD1MXjsFentr4%3D
-
WL Jorgensen 2009 Acc Chem Res 42 724 733 10.1021/ar800236t 1:CAS:528:DC%2BD1MXjsFentr4%3D
-
(2009)
Acc Chem Res
, vol.42
, pp. 724-733
-
-
Jorgensen, W.L.1
-
54
-
-
77749298172
-
-
10.1021/jp910674d
-
JW Poner C Wu P Ren VS Pande JD Chodera MJ Schnieders I Haque DL Mobley DS Lambrecht RA DiStasio Jr M Head-Gordon GNI Clark ME Johnson T Head-Gordon 2010 J Phys Chem B 114 2549 2564 10.1021/jp910674d
-
(2010)
J Phys Chem B
, vol.114
, pp. 2549-2564
-
-
Poner, J.W.1
Wu, C.2
Ren, P.3
Pande, V.S.4
Chodera, J.D.5
Schnieders, M.J.6
Haque, I.7
Mobley, D.L.8
Lambrecht, D.S.9
Distasio Jr., R.A.10
Head-Gordon, M.11
Clark, G.N.I.12
Johnson, M.E.13
Head-Gordon, T.14
-
61
-
-
22244451417
-
Large-Scale validation of a quantum mechanics based scoring function: Predicting the binding affinity and the binding mode of a diverse set of protein-ligand complexes
-
DOI 10.1021/jm048973n
-
K Raha KM Merz Jr 2005 J Med Chem 48 4558 4575 10.1021/jm048973n 1:CAS:528:DC%2BD2MXltl2gtro%3D (Pubitemid 40993417)
-
(2005)
Journal of Medicinal Chemistry
, vol.48
, Issue.14
, pp. 4558-4575
-
-
Raha, K.1
Merz Jr., K.M.2
-
64
-
-
47749108669
-
Is quantum mechanics necessary for predicting binding free energy?
-
DOI 10.1021/jm800242q
-
T Zhou D Huang A Caflisch 2008 J Med Chem 51 4280 4288 10.1021/jm800242q 1:CAS:528:DC%2BD1cXnsl2rs78%3D (Pubitemid 352032452)
-
(2008)
Journal of Medicinal Chemistry
, vol.51
, Issue.14
, pp. 4280-4288
-
-
Zhou, T.1
Huang, D.2
Caflisch, A.3
-
65
-
-
23944459025
-
-
Khandelwal A, Lukacova V, Comez D, Kroll DM, Raha S, Balaz S (2005) J Med Chem 48:5437-5447
-
(2005)
J Med Chem
, vol.48
, pp. 5437-5447
-
-
Khandelwal, A.1
Lukacova, V.2
Comez, D.3
Kroll, D.M.4
Raha, S.5
Balaz, S.6
-
66
-
-
79958183335
-
-
10.1002/jcc.21808 1:CAS:528:DC%2BC3MXnvFalsrw%3D
-
VM Anisimov CN Cavasotto 2011 J Comput Chem 32 2254 2263 10.1002/jcc.21808 1:CAS:528:DC%2BC3MXnvFalsrw%3D
-
(2011)
J Comput Chem
, vol.32
, pp. 2254-2263
-
-
Anisimov, V.M.1
Cavasotto, C.N.2
-
70
-
-
51649102178
-
-
10.1021/ct700268q 1:CAS:528:DC%2BD1cXps1KhsA%3D%3D
-
IS Ufimtsev TJ Martínez 2008 J Chem Theory Comput 4 222 231 10.1021/ct700268q 1:CAS:528:DC%2BD1cXps1KhsA%3D%3D
-
(2008)
J Chem Theory Comput
, vol.4
, pp. 222-231
-
-
Ufimtsev, I.S.1
Martínez, T.J.2
-
71
-
-
65249137652
-
-
10.1021/ct800526s 1:CAS:528:DC%2BD1MXislKqtbY%3D
-
IS Ufimtsev TJ Martínez 2009 J Chem Theory Comput 5 1004 1015 10.1021/ct800526s 1:CAS:528:DC%2BD1MXislKqtbY%3D
-
(2009)
J Chem Theory Comput
, vol.5
, pp. 1004-1015
-
-
Ufimtsev, I.S.1
Martínez, T.J.2
-
72
-
-
73949083571
-
-
10.1021/ct9003004 1:CAS:528:DC%2BD1MXhtVelurvJ
-
IS Ufimtsev TJ Martínez 2009 J Chem Theory Comput 5 2619 2628 10.1021/ct9003004 1:CAS:528:DC%2BD1MXhtVelurvJ
-
(2009)
J Chem Theory Comput
, vol.5
, pp. 2619-2628
-
-
Ufimtsev, I.S.1
Martínez, T.J.2
-
74
-
-
79958229660
-
-
10.1002/jcc.21809 1:CAS:528:DC%2BC3MXnvFakur0%3D
-
Y Uejima T Terashima R Maezono 2011 J Comput Chem 32 2264 2272 10.1002/jcc.21809 1:CAS:528:DC%2BC3MXnvFakur0%3D
-
(2011)
J Comput Chem
, vol.32
, pp. 2264-2272
-
-
Uejima, Y.1
Terashima, T.2
Maezono, R.3
|