-
1
-
-
73449101512
-
-
10.1038/nrd2961 1:CAS:528:DC%2BD1MXhsV2gtrbK
-
B Munos 2009 Nat Rev Drug Discov 8 12 959 10.1038/nrd2961 1:CAS:528:DC%2BD1MXhsV2gtrbK
-
(2009)
Nat Rev Drug Discov
, vol.8
, Issue.12
, pp. 959
-
-
Munos, B.1
-
2
-
-
1642357706
-
The many roles of computation in drug discovery
-
DOI 10.1126/science.1096361
-
WL Jorgensen 2004 Science 303 5665 1813 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
-
3
-
-
70349100806
-
-
10.1021/cr800551w 1:CAS:528:DC%2BD1MXotlahurc%3D
-
HX Zhou MK Gilson 2009 Chem Rev 109 9 4092 10.1021/cr800551w 1:CAS:528:DC%2BD1MXotlahurc%3D
-
(2009)
Chem Rev
, vol.109
, Issue.9
, pp. 4092
-
-
Zhou, H.X.1
Gilson, M.K.2
-
5
-
-
80054956766
-
-
Maestro Schrödinger, LLC, New York
-
Maestro (2011) Maestro, version 9.2. Schrödinger, LLC, New York
-
(2011)
Maestro, Version 9.2
-
-
-
6
-
-
84870828756
-
-
SYBYL-X 1.2 1699 South Hanley Rd., St. Louis, Missouri, 63144, USA
-
SYBYL-X 1.2. (2011) Tripos International, 1699 South Hanley Rd., St. Louis, Missouri, 63144, USA
-
(2011)
Tripos International
-
-
-
7
-
-
0033918890
-
-
10.1110/ps.9.6.1053 1:CAS:528:DC%2BD3cXks1Kqs7w%3D
-
T Schulz J Pleiss R Schmid 2000 Protein Sci 9 6 1053 10.1110/ps.9.6.1053 1:CAS:528:DC%2BD3cXks1Kqs7w%3D
-
(2000)
Protein Sci
, vol.9
, Issue.6
, pp. 1053
-
-
Schulz, T.1
Pleiss, J.2
Schmid, R.3
-
8
-
-
33749598013
-
Cheminformatics analysis and learning in a data pipelining environment
-
DOI 10.1007/s11030-006-9041-5
-
M Hassan RD Brown S Varma-O'brien D Rogers 2006 Mol Divers 10 3 283 10.1007/s11030-006-9041-5 1:CAS:528:DC%2BD28Xht1GrtLrF (Pubitemid 44546683)
-
(2006)
Molecular Diversity
, vol.10
, Issue.3
, pp. 283-299
-
-
Hassan, M.1
Brown, R.D.2
Varma-O'Brien, S.3
Rogers, D.4
-
10
-
-
77953325845
-
-
10.1007/s10822-010-9352-6 1:CAS:528:DC%2BC3cXntVahtLo%3D
-
D Seeliger BL de Groot 2010 J Comput Aided Mol Des 24 5 417 10.1007/s10822-010-9352-6 1:CAS:528:DC%2BC3cXntVahtLo%3D
-
(2010)
J Comput Aided Mol des
, vol.24
, Issue.5
, pp. 417
-
-
Seeliger, D.1
De Groot, B.L.2
-
11
-
-
78651235334
-
-
10.1007/s10822-010-9395-8 1:CAS:528:DC%2BC3cXhsF2gsr%2FO
-
MA Lill ML Danielson 2011 J Comput Aided Mol Des 25 1 13 10.1007/s10822-010-9395-8 1:CAS:528:DC%2BC3cXhsF2gsr%2FO
-
(2011)
J Comput Aided Mol des
, vol.25
, Issue.1
, pp. 13
-
-
Lill, M.A.1
Danielson, M.L.2
-
12
-
-
70349211752
-
-
10.1021/jm9006966 1:CAS:528:DC%2BD1MXhtVOjurjN
-
JJ Irwin BK Shoichet MM Mysinger N Huang F Colizzi P Wassam Y Cao 2009 J Med Chem 52 18 5712 10.1021/jm9006966 1:CAS:528:DC%2BD1MXhtVOjurjN
-
(2009)
J Med Chem
, vol.52
, Issue.18
, pp. 5712
-
-
Irwin, J.J.1
Shoichet, B.K.2
Mysinger, M.M.3
Huang, N.4
Colizzi, F.5
Wassam, P.6
Cao, Y.7
-
13
-
-
38349030662
-
-
10.1007/s00894-007-0257-9 1:CAS:528:DC%2BD1cXksFWntLk%3D
-
A Beautrait V Leroux M Chavent L Ghemtio MD Devignes M Smail-Tabbone W Cai X Shao G Moreau P Bladon J Yao B Maigret 2008 J Mol Model 14 2 135 10.1007/s00894-007-0257-9 1:CAS:528:DC%2BD1cXksFWntLk%3D
-
(2008)
J Mol Model
, vol.14
, Issue.2
, pp. 135
-
-
Beautrait, A.1
Leroux, V.2
Chavent, M.3
Ghemtio, L.4
Devignes, M.D.5
Smail-Tabbone, M.6
Cai, W.7
Shao, X.8
Moreau, G.9
Bladon, P.10
Yao, J.11
Maigret, B.12
-
14
-
-
61949126203
-
-
10.1021/ci800295q 1:CAS:528:DC%2BD1cXhsV2hur3F
-
T Zhou A Caflisch 2009 J Chem Inf Model 49 1 145 10.1021/ci800295q 1:CAS:528:DC%2BD1cXhsV2hur3F
-
(2009)
J Chem Inf Model
, vol.49
, Issue.1
, pp. 145
-
-
Zhou, T.1
Caflisch, A.2
-
17
-
-
0032718788
-
The sensitivity of the results of molecular docking to induced fit effects: Application to thrombin, thermolysin and neuraminidase
-
DOI 10.1023/A:1008015827877
-
CW Murray CA Baxter AD Frenkel 1999 J Comput Aided Mol Des 13 6 547 10.1023/A:1008015827877 1:CAS:528:DyaK1MXnsV2rsrg%3D (Pubitemid 29524912)
-
(1999)
Journal of Computer-Aided Molecular Design
, vol.13
, Issue.6
, pp. 547-562
-
-
Murray, C.W.1
Baxter, C.A.2
Frenkel, A.D.3
-
18
-
-
0033523672
-
'Scaffold-Hopping' by topological pharmacophore search: A contribution to virtual screening
-
DOI 10.1002/(SICI)1521-3773(19991004)38: 19<2894::AID-ANIE2894>3.0. CO;2-F
-
G Schneider W Neidhart T Giller G Schmid 1999 Angew Chem Int Ed 38 19 2894 10.1002/(SICI)1521-3773(19991004)38:19<2894::AID-ANIE2894>3.0.CO;2-F 1:CAS:528:DyaK1MXmslKht78%3D (Pubitemid 29479958)
-
(1999)
Angewandte Chemie - International Edition
, vol.38
, Issue.19
, pp. 2894-2896
-
-
Schneider, G.1
Neidhart, W.2
Giller, T.3
Schmid, G.4
-
20
-
-
0023965741
-
-
10.1021/ci00057a005 1:CAS:528:DyaL1cXnsVeqsA%3D%3D
-
D Weininger 1988 J Chem Inf Comput Sci 28 1 31 10.1021/ci00057a005 1:CAS:528:DyaL1cXnsVeqsA%3D%3D
-
(1988)
J Chem Inf Comput Sci
, vol.28
, Issue.1
, pp. 31
-
-
Weininger, D.1
-
21
-
-
23444454552
-
The Amber biomolecular simulation programs
-
DOI 10.1002/jcc.20290
-
DA Case TE Cheatham III T Darden H Gohlke R Luo KM Merz Jr A Onufriev C Simmerling B Wang RJ Woods 2005 J Comput Chem 26 16 1668 10.1002/jcc.20290 1:CAS:528:DC%2BD2MXht1SlsbbM (Pubitemid 43076180)
-
(2005)
Journal of Computational Chemistry
, vol.26
, Issue.16
, pp. 1668-1688
-
-
Case, D.A.1
Cheatham III, T.E.2
Darden, T.3
Gohlke, H.4
Luo, R.5
Merz Jr., K.M.6
Onufriev, A.7
Simmerling, C.8
Wang, B.9
Woods, R.J.10
-
23
-
-
0028339543
-
Combined conformational search and finite-difference Poisson-Boltzmann approach for flexible docking. Application to an operator mutation in the λ repressor-operator complex
-
DOI 10.1006/jmbi.1994.1304
-
M Zacharias BA Luty ME Davis JA McCammon 1994 J Mol Biol 238 3 455 10.1006/jmbi.1994.1304 1:CAS:528:DyaK2cXkt1ymtbo%3D (Pubitemid 24154724)
-
(1994)
Journal of Molecular Biology
, vol.238
, Issue.3
, pp. 455-465
-
-
Zacharias, M.1
Luty, B.A.2
Davis, M.E.3
McCammon, J.A.4
-
24
-
-
0028800937
-
-
10.1021/jm00023a003 1:CAS:528:DyaK2MXoslGht7Y%3D
-
M Pastor G Cruciani 1995 J Med Chem 38 23 4637 10.1021/jm00023a003 1:CAS:528:DyaK2MXoslGht7Y%3D
-
(1995)
J Med Chem
, vol.38
, Issue.23
, pp. 4637
-
-
Pastor, M.1
Cruciani, G.2
-
25
-
-
0035829446
-
Evaluation of docking functions for protein-ligand docking
-
DOI 10.1021/jm010141r
-
C Perez AR Ortiz 2001 J Med Chem 44 23 3768 10.1021/jm010141r 1:CAS:528:DC%2BD3MXnsFagtbo%3D (Pubitemid 33051470)
-
(2001)
Journal of Medicinal Chemistry
, vol.44
, Issue.23
, pp. 3768-3785
-
-
Perez, C.1
Ortiz, A.R.2
-
26
-
-
0023965741
-
-
10.1021/ci00057a005 1:CAS:528:DyaL1cXnsVeqsA%3D%3D
-
D Weininger 1988 J Chem Inf Model 28 1 31 10.1021/ci00057a005 1:CAS:528:DyaL1cXnsVeqsA%3D%3D
-
(1988)
J Chem Inf Model
, vol.28
, Issue.1
, pp. 31
-
-
Weininger, D.1
-
29
-
-
80054886292
-
-
Master thesis. UNED, Madrid
-
Gil Redondo R (2006). Master thesis. UNED, Madrid
-
(2006)
-
-
Gil Redondo, R.1
-
30
-
-
3242886771
-
PDB2PQR: An automated pipeline for the setup of Poisson-Boltzmann electrostatics calculations
-
DOI 10.1093/nar/gkh381
-
TJ Dolinsky JE Nielsen JA McCammon NA Baker 2004 Nucleic Acids Res 32 suppl 2 W665 10.1093/nar/gkh381 1:CAS:528:DC%2BD2cXlvFKmsbY%3D (Pubitemid 38997419)
-
(2004)
Nucleic Acids Research
, vol.32
, Issue.WEB SERVER ISS.
-
-
Dolinsky, T.J.1
Nielsen, J.E.2
McCammon, J.A.3
Baker, N.A.4
-
32
-
-
17144385534
-
Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4
-
DOI 10.1021/jm049092j
-
N Triballeau F Acher I Brabet JP Pin HO Bertrand 2005 J Med Chem 48 7 2534 10.1021/jm049092j 1:CAS:528:DC%2BD2MXitVWrtLw%3D (Pubitemid 40520517)
-
(2005)
Journal of Medicinal Chemistry
, vol.48
, Issue.7
, pp. 2534-2547
-
-
Triballeau, N.1
Acher, F.2
Brabet, I.3
Pin, J.-P.4
Bertrand, H.-O.5
-
33
-
-
33745359822
-
The blue obelisk - Interoperability in chemical informatics
-
DOI 10.1021/ci050400b
-
R Guha MT Howard GR Hutchison P Murray-Rust H Rzepa C Steinbeck J Wegner L Egon O Willighagen 2006 J chem inf model 46 3 991 10.1021/ci050400b 1:CAS:528:DC%2BD28Xhs1Wjsbw%3D (Pubitemid 43999142)
-
(2006)
Journal of Chemical Information and Modeling
, vol.46
, Issue.3
, pp. 991-998
-
-
Guha, R.1
Howard, M.T.2
Hutchison, G.R.3
Murray-Rust, P.4
Rzepa, H.5
Steinbeck, C.6
Wegner, J.7
Willighagen, E.L.8
-
34
-
-
80054937687
-
-
MySQL++. A MySQL API for C++: Tangensoft
-
MySQL++. A MySQL API for C++: Tangensoft
-
-
-
-
36
-
-
33646258958
-
-
10.1021/ci050388n 1:CAS:528:DC%2BD28XisFCgtg%3D%3D
-
PT Lehtovuori TH Nyronen 2006 J Chem Inf Model 46 2 620 10.1021/ci050388n 1:CAS:528:DC%2BD28XisFCgtg%3D%3D
-
(2006)
J Chem Inf Model
, vol.46
, Issue.2
, pp. 620
-
-
Lehtovuori, P.T.1
Nyronen, T.H.2
-
37
-
-
66249100785
-
KNIME the Konstanz information miner
-
H.H. Bock W. Gaul M. Schader (eds) et al. machine learning and applications. Springer Berlin Heidelberg
-
Preisach C, Burkhardt H, Schmidt-Thieme L, Decker R, Berthold MR, Cebron N, Dill F, Gabriel TR, Kötter T, Meinl T, Ohl P, Sieb C, Thiel K, Wiswedel B (2008) KNIME The Konstanz information miner. In: Bock HH, Gaul W, Schader M et al (eds) Data analysis. machine learning and applications. Springer, Berlin Heidelberg, p 319
-
(2008)
Data Analysis
, pp. 319
-
-
Preisach, C.1
Burkhardt, H.2
Schmidt-Thieme, L.3
Decker, R.4
Berthold, M.R.5
Cebron, N.6
Dill, F.7
Gabriel, T.R.8
Kötter, T.9
Meinl, T.10
Ohl, P.11
Sieb, C.12
Thiel, K.13
Wiswedel, B.14
-
38
-
-
70349554501
-
-
10.3390/molecules14093436 1:CAS:528:DC%2BD1MXhtFKjsL7E
-
A Bak J Polanski A Kurczyk 2009 Molecules 14 9 3436 10.3390/ molecules14093436 1:CAS:528:DC%2BD1MXhtFKjsL7E
-
(2009)
Molecules
, vol.14
, Issue.9
, pp. 3436
-
-
Bak, A.1
Polanski, J.2
Kurczyk, A.3
-
39
-
-
65249170905
-
-
Sander T, Freyss J, von Korff M, Reich JR, Rufener C (2009) J Chem Inf Model 49(2):232-246
-
(2009)
J Chem Inf Model
, vol.49
, Issue.2
, pp. 232-246
-
-
Sander, T.1
Freyss, J.2
Von Korff, M.3
Reich, J.R.4
Rufener, C.5
-
41
-
-
33748173818
-
BDT: An easy-to-use front-end application for automation of massive docking tasks and complex docking strategies with AutoDock
-
DOI 10.1093/bioinformatics/btl197
-
M Vaque A Arola C Aliagas G Pujadas 2006 Bioinformatics 22 14 1803 10.1093/bioinformatics/btl197 1:CAS:528:DC%2BD28Xotl2rtr0%3D (Pubitemid 44307817)
-
(2006)
Bioinformatics
, vol.22
, Issue.14
, pp. 1803-1804
-
-
Vaque, M.1
Arola, A.2
Aliagas, C.3
Pujadas, G.4
-
48
-
-
67650097331
-
-
10.1021/ci900056c 1:CAS:528:DC%2BD1MXmsVOmt7g%3D
-
JB Cross DC Thompson BK Rai JC Baber KY Fan Y Hu C Humblet 2009 J Chem Inf Model 49 6 1455 10.1021/ci900056c 1:CAS:528:DC%2BD1MXmsVOmt7g%3D
-
(2009)
J Chem Inf Model
, vol.49
, Issue.6
, pp. 1455
-
-
Cross, J.B.1
Thompson, D.C.2
Rai, B.K.3
Baber, J.C.4
Fan, K.Y.5
Hu, Y.6
Humblet, C.7
-
49
-
-
2942721004
-
-
10.1021/ci034289q 1:CAS:528:DC%2BD2cXhtVGhs70%3D
-
ML Verdonk V Berdini MJ Hartshorn WT Mooij CW Murray RD Taylor P Watson 2004 J Chem Inf Comput Sci 44 3 793 10.1021/ci034289q 1:CAS:528: DC%2BD2cXhtVGhs70%3D
-
(2004)
J Chem Inf Comput Sci
, vol.44
, Issue.3
, pp. 793
-
-
Verdonk, M.L.1
Berdini, V.2
Hartshorn, M.J.3
Mooij, W.T.4
Murray, C.W.5
Taylor, R.D.6
Watson, P.7
-
50
-
-
41449114598
-
-
10.1007/s10822-008-9189-4 1:CAS:528:DC%2BD1cXjsFOnsb8%3D
-
JJ Irwin 2008 J Comput Aided Mol Des 22 3-4 193 10.1007/s10822-008-9189-4 1:CAS:528:DC%2BD1cXjsFOnsb8%3D
-
(2008)
J Comput Aided Mol des
, vol.22
, Issue.34
, pp. 193
-
-
Irwin, J.J.1
|