-
2
-
-
84857743319
-
Diagnosing the decline in pharmaceutical R&D efficiency
-
Scannell JW, Blanckley A, Boldon H, Warrington B, (2012) Diagnosing the decline in pharmaceutical R&D efficiency. Nat Rev Drug Discov 11: 191-200.
-
(2012)
Nat Rev Drug Discov
, vol.11
, pp. 191-200
-
-
Scannell, J.W.1
Blanckley, A.2
Boldon, H.3
Warrington, B.4
-
4
-
-
84864199587
-
ZINC: A Free Tool to Discover Chemistry for Biology
-
Irwin JJ, Sterling T, Mysinger MM, Bolstad ES, Coleman RG, (2012) ZINC: A Free Tool to Discover Chemistry for Biology. J Chem Inf Model 52 (7) (): 1757-68.
-
(2012)
J Chem Inf Model
, vol.52
, Issue.7
, pp. 1757-1768
-
-
Irwin, J.J.1
Sterling, T.2
Mysinger, M.M.3
Bolstad, E.S.4
Coleman, R.G.5
-
5
-
-
54949108677
-
PubChem: Integrated Platform of Small Molecules and Biological Activities
-
Washington, DC: American Chemical Society
-
Bolton E, Wang Y, Thiessen PA, SH B (2008) PubChem: Integrated Platform of Small Molecules and Biological Activities. Annual Reports in Computational Chemistry. Washington, DC: American Chemical Society.
-
(2008)
Annual Reports in Computational Chemistry
-
-
Bolton, E.1
Wang, Y.2
Thiessen, P.A.S.H.B.3
-
6
-
-
79952198295
-
Historical overview of chemical library design
-
Dolle RE, (2011) Historical overview of chemical library design. Methods Mol Biol 685: 3-25.
-
(2011)
Methods Mol Biol
, vol.685
, pp. 3-25
-
-
Dolle, R.E.1
-
7
-
-
84869987352
-
Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17
-
Ruddigkeit L, van Deursen R, Blum LC, Reymond JL, (2012) Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17. J Chem Inf Model 52: 2864-2875.
-
(2012)
J Chem Inf Model
, vol.52
, pp. 2864-2875
-
-
Ruddigkeit, L.1
van Deursen, R.2
Blum, L.C.3
Reymond, J.L.4
-
8
-
-
0030039619
-
The art and practice of structure-based drug design: a molecular modeling perspective
-
Bohacek RS, McMartin C, Guida WC, (1996) The art and practice of structure-based drug design: a molecular modeling perspective. Med Res Rev 16: 3-50.
-
(1996)
Med Res Rev
, vol.16
, pp. 3-50
-
-
Bohacek, R.S.1
McMartin, C.2
Guida, W.C.3
-
9
-
-
70349482953
-
Novel trends in high-throughput screening
-
Mayr LM, Bojanic D, (2009) Novel trends in high-throughput screening. Curr Opin Pharmacol 9: 580-588.
-
(2009)
Curr Opin Pharmacol
, vol.9
, pp. 580-588
-
-
Mayr, L.M.1
Bojanic, D.2
-
10
-
-
33749245117
-
Prediction of protein-ligand interactions. Docking and scoring: successes and gaps
-
Leach AR, Shoichet BK, Peishoff CE, (2006) Prediction of protein-ligand interactions. Docking and scoring: successes and gaps. J Med Chem 49: 5851-5855.
-
(2006)
J Med Chem
, vol.49
, pp. 5851-5855
-
-
Leach, A.R.1
Shoichet, B.K.2
Peishoff, C.E.3
-
11
-
-
22044441118
-
Fragment-based lead discovery: leads by design
-
Carr RA, Congreve M, Murray CW, Rees DC, (2005) Fragment-based lead discovery: leads by design. Drug Discov Today 10: 987-992.
-
(2005)
Drug Discov Today
, vol.10
, pp. 987-992
-
-
Carr, R.A.1
Congreve, M.2
Murray, C.W.3
Rees, D.C.4
-
13
-
-
0035324944
-
Molecular complexity and its impact on the probability of finding leads for drug discovery
-
Hann MM, Leach AR, Harper G, (2001) Molecular complexity and its impact on the probability of finding leads for drug discovery. J Chem Inf Comput Sci 41: 856-864.
-
(2001)
J Chem Inf Comput Sci
, vol.41
, pp. 856-864
-
-
Hann, M.M.1
Leach, A.R.2
Harper, G.3
-
14
-
-
33847381100
-
A decade of fragment-based drug design: strategic advances and lessons learned
-
Hajduk PJ, Greer J, (2007) A decade of fragment-based drug design: strategic advances and lessons learned. Nat Rev Drug Discov 6: 211-219.
-
(2007)
Nat Rev Drug Discov
, vol.6
, pp. 211-219
-
-
Hajduk, P.J.1
Greer, J.2
-
15
-
-
77955982439
-
Structural biology in fragment-based drug design
-
Murray CW, Blundell TL, (2010) Structural biology in fragment-based drug design. Curr Opin Struct Biol 20: 497-507.
-
(2010)
Curr Opin Struct Biol
, vol.20
, pp. 497-507
-
-
Murray, C.W.1
Blundell, T.L.2
-
16
-
-
0033773899
-
Discovering novel ligands for macromolecules using X-ray crystallographic screening
-
Nienaber VL, Richardson PL, Klighofer V, Bouska JJ, Giranda VL, et al. (2000) Discovering novel ligands for macromolecules using X-ray crystallographic screening. Nat Biotechnol 18: 1105-1108.
-
(2000)
Nat Biotechnol
, vol.18
, pp. 1105-1108
-
-
Nienaber, V.L.1
Richardson, P.L.2
Klighofer, V.3
Bouska, J.J.4
Giranda, V.L.5
-
17
-
-
15944394229
-
High-throughput X-ray crystallography for drug discovery
-
Blundell TL, Patel S, (2004) High-throughput X-ray crystallography for drug discovery. Curr Opin Pharmacol 4: 490-496.
-
(2004)
Curr Opin Pharmacol
, vol.4
, pp. 490-496
-
-
Blundell, T.L.1
Patel, S.2
-
18
-
-
0029836953
-
Discovering high-affinity ligands for proteins: SAR by NMR
-
Shuker SB, Hajduk PJ, Meadows RP, Fesik SW, (1996) Discovering high-affinity ligands for proteins: SAR by NMR. Science 274: 1531-1534.
-
(1996)
Science
, vol.274
, pp. 1531-1534
-
-
Shuker, S.B.1
Hajduk, P.J.2
Meadows, R.P.3
Fesik, S.W.4
-
20
-
-
79952383501
-
From experimental design to validated hits a comprehensive walk-through of fragment lead identification using surface plasmon resonance
-
Giannetti AM, (2011) From experimental design to validated hits a comprehensive walk-through of fragment lead identification using surface plasmon resonance. Methods Enzymol 493: 169-218.
-
(2011)
Methods Enzymol
, vol.493
, pp. 169-218
-
-
Giannetti, A.M.1
-
21
-
-
79961241154
-
Docking performance of fragments and druglike compounds
-
Verdonk ML, Giangreco I, Hall RJ, Korb O, Mortenson PN, et al. (2011) Docking performance of fragments and druglike compounds. J Med Chem 54: 5422-5431.
-
(2011)
J Med Chem
, vol.54
, pp. 5422-5431
-
-
Verdonk, M.L.1
Giangreco, I.2
Hall, R.J.3
Korb, O.4
Mortenson, P.N.5
-
22
-
-
68249132213
-
Computational fragment-based binding site identification by ligand competitive saturation
-
Guvench O, MacKerell AD Jr, (2009) Computational fragment-based binding site identification by ligand competitive saturation. PLoS Comput Biol 5: e1000435.
-
(2009)
PLoS Comput Biol
, vol.5
-
-
Guvench, O.1
MacKerell Jr., A.D.2
-
23
-
-
0033954256
-
The Protein Data Bank
-
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, et al. (2000) The Protein Data Bank. Nucleic Acids Res 28: 235-242.
-
(2000)
Nucleic Acids Res
, vol.28
, pp. 235-242
-
-
Berman, H.M.1
Westbrook, J.2
Feng, Z.3
Gilliland, G.4
Bhat, T.N.5
-
24
-
-
79955415636
-
Residue preference mapping of ligand fragments in the Protein Data Bank
-
Wang L, Xie Z, Wipf P, Xie XQ, (2011) Residue preference mapping of ligand fragments in the Protein Data Bank. J Chem Inf Model 51: 807-815.
-
(2011)
J Chem Inf Model
, vol.51
, pp. 807-815
-
-
Wang, L.1
Xie, Z.2
Wipf, P.3
Xie, X.Q.4
-
25
-
-
77951107242
-
Chemical fragments that hydrogen bond to Asp, Glu, Arg, and His side chains in protein binding sites
-
Chan AW, Laskowski RA, Selwood DL, (2010) Chemical fragments that hydrogen bond to Asp, Glu, Arg, and His side chains in protein binding sites. J Med Chem 53: 3086-3094.
-
(2010)
J Med Chem
, vol.53
, pp. 3086-3094
-
-
Chan, A.W.1
Laskowski, R.A.2
Selwood, D.L.3
-
26
-
-
55449107518
-
Functional coverage of the human genome by existing structures, structural genomics targets, and homology models
-
Xie L, Bourne PE, (2005) Functional coverage of the human genome by existing structures, structural genomics targets, and homology models. PLoS Comput Biol 1: e31.
-
(2005)
PLoS Comput Biol
, vol.1
-
-
Xie, L.1
Bourne, P.E.2
-
27
-
-
52249116089
-
The FEATURE framework for protein function annotation: modeling new functions, improving performance, and extending to novel applications
-
Halperin I, Glazer DS, Wu S, Altman RB, (2008) The FEATURE framework for protein function annotation: modeling new functions, improving performance, and extending to novel applications. BMC Genomics 9 (Suppl 2) (): S2.
-
(2008)
BMC Genomics
, vol.9
, Issue.SUPPL. 2
-
-
Halperin, I.1
Glazer, D.S.2
Wu, S.3
Altman, R.B.4
-
29
-
-
0030447531
-
Protein clefts in molecular recognition and function
-
Laskowski RA, Luscombe NM, Swindells MB, Thornton JM, (1996) Protein clefts in molecular recognition and function. Protein Sci 5: 2438-2452.
-
(1996)
Protein Sci
, vol.5
, pp. 2438-2452
-
-
Laskowski, R.A.1
Luscombe, N.M.2
Swindells, M.B.3
Thornton, J.M.4
-
30
-
-
21044444449
-
Pocketome via comprehensive identification and classification of ligand binding envelopes
-
An J, Totrov M, Abagyan R, (2005) Pocketome via comprehensive identification and classification of ligand binding envelopes. Mol Cell Proteomics 4: 752-761.
-
(2005)
Mol Cell Proteomics
, vol.4
, pp. 752-761
-
-
An, J.1
Totrov, M.2
Abagyan, R.3
-
31
-
-
16544378761
-
Bacterial exotoxins
-
Popoff MR, (2005) Bacterial exotoxins. Contrib Microbiol 12: 28-54.
-
(2005)
Contrib Microbiol
, vol.12
, pp. 28-54
-
-
Popoff, M.R.1
-
32
-
-
48649104853
-
The nature and character of the transition state for the ADP-ribosyltransferase reaction
-
Jorgensen R, Wang Y, Visschedyk D, Merrill AR, (2008) The nature and character of the transition state for the ADP-ribosyltransferase reaction. EMBO Rep 9: 802-809.
-
(2008)
EMBO Rep
, vol.9
, pp. 802-809
-
-
Jorgensen, R.1
Wang, Y.2
Visschedyk, D.3
Merrill, A.R.4
-
33
-
-
13444274564
-
Structure-function analysis of water-soluble inhibitors of the catalytic domain of exotoxin A from Pseudomonas aeruginosa
-
Yates SP, Taylor PL, Jorgensen R, Ferraris D, Zhang J, et al. (2005) Structure-function analysis of water-soluble inhibitors of the catalytic domain of exotoxin A from Pseudomonas aeruginosa. Biochem J 385: 667-675.
-
(2005)
Biochem J
, vol.385
, pp. 667-675
-
-
Yates, S.P.1
Taylor, P.L.2
Jorgensen, R.3
Ferraris, D.4
Zhang, J.5
-
34
-
-
33745867638
-
Poly(ADP-ribose): novel functions for an old molecule
-
Schreiber V, Dantzer F, Ame JC, de Murcia G, (2006) Poly(ADP-ribose): novel functions for an old molecule. Nat Rev Mol Cell Biol 7: 517-528.
-
(2006)
Nat Rev Mol Cell Biol
, vol.7
, pp. 517-528
-
-
Schreiber, V.1
Dantzer, F.2
Ame, J.C.3
de Murcia, G.4
-
35
-
-
3042581007
-
Flexible structure alignment by chaining aligned fragment pairs allowing twists
-
Ye Y, Godzik A, (2003) Flexible structure alignment by chaining aligned fragment pairs allowing twists. Bioinformatics 19 (Suppl 2) (): ii246-255.
-
(2003)
Bioinformatics
, vol.19
, Issue.SUPPL. 2
-
-
Ye, Y.1
Godzik, A.2
-
36
-
-
78449284386
-
Pre-calculated protein structure alignments at the RCSB PDB website
-
Prlic A, Bliven S, Rose PW, Bluhm WF, Bizon C, et al. (2010) Pre-calculated protein structure alignments at the RCSB PDB website. Bioinformatics 26: 2983-2985.
-
(2010)
Bioinformatics
, vol.26
, pp. 2983-2985
-
-
Prlic, A.1
Bliven, S.2
Rose, P.W.3
Bluhm, W.F.4
Bizon, C.5
-
37
-
-
66549119395
-
Advances and pitfalls of protein structural alignment
-
Hasegawa H, Holm L, (2009) Advances and pitfalls of protein structural alignment. Curr Opin Struct Biol 19: 341-348.
-
(2009)
Curr Opin Struct Biol
, vol.19
, pp. 341-348
-
-
Hasegawa, H.1
Holm, L.2
-
38
-
-
0033960235
-
Death-associated protein kinase-related protein 1, a novel serine/threonine kinase involved in apoptosis
-
Inbal B, Shani G, Cohen O, Kissil JL, Kimchi A, (2000) Death-associated protein kinase-related protein 1, a novel serine/threonine kinase involved in apoptosis. Mol Cell Biol 20: 1044-1054.
-
(2000)
Mol Cell Biol
, vol.20
, pp. 1044-1054
-
-
Inbal, B.1
Shani, G.2
Cohen, O.3
Kissil, J.L.4
Kimchi, A.5
-
41
-
-
34250722131
-
Protein kinase C iota: human oncogene, prognostic marker and therapeutic target
-
Fields AP, Regala RP, (2007) Protein kinase C iota: human oncogene, prognostic marker and therapeutic target. Pharmacol Res 55: 487-497.
-
(2007)
Pharmacol Res
, vol.55
, pp. 487-497
-
-
Fields, A.P.1
Regala, R.P.2
-
42
-
-
61849087971
-
Reduction of protein kinase C zeta inhibits migration and invasion of human glioblastoma cells
-
Guo H, Gu F, Li W, Zhang B, Niu R, et al. (2009) Reduction of protein kinase C zeta inhibits migration and invasion of human glioblastoma cells. J Neurochem 109: 203-213.
-
(2009)
J Neurochem
, vol.109
, pp. 203-213
-
-
Guo, H.1
Gu, F.2
Li, W.3
Zhang, B.4
Niu, R.5
-
43
-
-
0030836301
-
Atypical protein kinase C iota protects human leukemia cells against drug-induced apoptosis
-
Murray NR, Fields AP, (1997) Atypical protein kinase C iota protects human leukemia cells against drug-induced apoptosis. J Biol Chem 272: 27521-27524.
-
(1997)
J Biol Chem
, vol.272
, pp. 27521-27524
-
-
Murray, N.R.1
Fields, A.P.2
-
44
-
-
44849097288
-
aPKC inhibitors might be the sensitizer of chemotherapy and adoptive immunotherapy in the treatment of hASIPa-overexpressed breast cancer
-
Jin YT, Ying XX, Hu YH, Zou Q, Wang HY, et al. (2008) aPKC inhibitors might be the sensitizer of chemotherapy and adoptive immunotherapy in the treatment of hASIPa-overexpressed breast cancer. Oncol Res 17: 59-68.
-
(2008)
Oncol Res
, vol.17
, pp. 59-68
-
-
Jin, Y.T.1
Ying, X.X.2
Hu, Y.H.3
Zou, Q.4
Wang, H.Y.5
-
45
-
-
84861073615
-
Substrate recognition mechanism of atypical protein kinase Cs revealed by the structure of PKCiota in complex with a substrate peptide from Par-3
-
Wang C, Shang Y, Yu J, Zhang M, (2012) Substrate recognition mechanism of atypical protein kinase Cs revealed by the structure of PKCiota in complex with a substrate peptide from Par-3. Structure 20: 791-801.
-
(2012)
Structure
, vol.20
, pp. 791-801
-
-
Wang, C.1
Shang, Y.2
Yu, J.3
Zhang, M.4
-
46
-
-
84875617207
-
Adenosine-binding motif mimicry and cellular effects of a thieno[2,3-d]pyrimidine-based chemical inhibitor of atypical protein kinase C isoenzymes
-
Kjaer S, Linch M, Purkiss A, Kostelecky B, Knowles PP, et al. (2013) Adenosine-binding motif mimicry and cellular effects of a thieno[2,3-d]pyrimidine-based chemical inhibitor of atypical protein kinase C isoenzymes. Biochem J 451: 329-342.
-
(2013)
Biochem J
, vol.451
, pp. 329-342
-
-
Kjaer, S.1
Linch, M.2
Purkiss, A.3
Kostelecky, B.4
Knowles, P.P.5
-
47
-
-
24644488646
-
Crystal structure of the catalytic domain of human atypical protein kinase C-iota reveals interaction mode of phosphorylation site in turn motif
-
Messerschmidt A, Macieira S, Velarde M, Badeker M, Benda C, et al. (2005) Crystal structure of the catalytic domain of human atypical protein kinase C-iota reveals interaction mode of phosphorylation site in turn motif. J Mol Biol 352: 918-931.
-
(2005)
J Mol Biol
, vol.352
, pp. 918-931
-
-
Messerschmidt, A.1
Macieira, S.2
Velarde, M.3
Badeker, M.4
Benda, C.5
-
48
-
-
0033324981
-
RO 31-8220 activates c-Jun N-terminal kinase and glycogen synthase in rat adipocytes and L6 myotubes. Comparison to actions of insulin
-
Standaert ML, Bandyopadhyay G, Antwi EK, Farese RV, (1999) RO 31-8220 activates c-Jun N-terminal kinase and glycogen synthase in rat adipocytes and L6 myotubes. Comparison to actions of insulin. Endocrinology 140: 2145-2151.
-
(1999)
Endocrinology
, vol.140
, pp. 2145-2151
-
-
Standaert, M.L.1
Bandyopadhyay, G.2
Antwi, E.K.3
Farese, R.V.4
-
49
-
-
0032705583
-
The protein kinase C inhibitors bisindolylmaleimide I (GF 109203x) and IX (Ro 31-8220) are potent inhibitors of glycogen synthase kinase-3 activity
-
Hers I, Tavare JM, Denton RM, (1999) The protein kinase C inhibitors bisindolylmaleimide I (GF 109203x) and IX (Ro 31-8220) are potent inhibitors of glycogen synthase kinase-3 activity. FEBS Lett 460: 433-436.
-
(1999)
FEBS Lett
, vol.460
, pp. 433-436
-
-
Hers, I.1
Tavare, J.M.2
Denton, R.M.3
-
50
-
-
0034306450
-
Specificity and mechanism of action of some commonly used protein kinase inhibitors
-
Davies SP, Reddy H, Caivano M, Cohen P, (2000) Specificity and mechanism of action of some commonly used protein kinase inhibitors. Biochem J 351: 95-105.
-
(2000)
Biochem J
, vol.351
, pp. 95-105
-
-
Davies, S.P.1
Reddy, H.2
Caivano, M.3
Cohen, P.4
-
51
-
-
0035289779
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
Lipinski CA, Lombardo F, Dominy BW, Feeney PJ, (2001) Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 46: 3-26.
-
(2001)
Adv Drug Deliv Rev
, vol.46
, pp. 3-26
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
52
-
-
0141726877
-
A 'rule of three' for fragment-based lead discovery?
-
Congreve M, Carr R, Murray C, Jhoti H, (2003) A 'rule of three' for fragment-based lead discovery? Drug Discov Today 8: 876-877.
-
(2003)
Drug Discov Today
, vol.8
, pp. 876-877
-
-
Congreve, M.1
Carr, R.2
Murray, C.3
Jhoti, H.4
-
53
-
-
81555228214
-
A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes
-
Koster H, Craan T, Brass S, Herhaus C, Zentgraf M, et al. (2011) A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J Med Chem 54: 7784-7796.
-
(2011)
J Med Chem
, vol.54
, pp. 7784-7796
-
-
Koster, H.1
Craan, T.2
Brass, S.3
Herhaus, C.4
Zentgraf, M.5
-
54
-
-
67650150099
-
Improving structure-based function prediction using molecular dynamics
-
Glazer DS, Radmer RJ, Altman RB, (2009) Improving structure-based function prediction using molecular dynamics. Structure 17: 919-929.
-
(2009)
Structure
, vol.17
, pp. 919-929
-
-
Glazer, D.S.1
Radmer, R.J.2
Altman, R.B.3
-
55
-
-
79953892742
-
Remote thioredoxin recognition using evolutionary conservation and structural dynamics
-
Tang GW, Altman RB, (2011) Remote thioredoxin recognition using evolutionary conservation and structural dynamics. Structure 19: 461-470.
-
(2011)
Structure
, vol.19
, pp. 461-470
-
-
Tang, G.W.1
Altman, R.B.2
-
56
-
-
30144442036
-
A method for localizing ligand binding pockets in protein structures
-
Glaser F, Morris RJ, Najmanovich RJ, Laskowski RA, Thornton JM, (2006) A method for localizing ligand binding pockets in protein structures. Proteins 62: 479-488.
-
(2006)
Proteins
, vol.62
, pp. 479-488
-
-
Glaser, F.1
Morris, R.J.2
Najmanovich, R.J.3
Laskowski, R.A.4
Thornton, J.M.5
-
57
-
-
57049150788
-
The ConSurf-DB: pre-calculated evolutionary conservation profiles of protein structures
-
Goldenberg O, Erez E, Nimrod G, Ben-Tal N, (2009) The ConSurf-DB: pre-calculated evolutionary conservation profiles of protein structures. Nucleic Acids Res 37: D323-327.
-
(2009)
Nucleic Acids Res
, vol.37
-
-
Goldenberg, O.1
Erez, E.2
Nimrod, G.3
Ben-Tal, N.4
-
58
-
-
33745325007
-
Mechanisms of drug inhibition of signalling molecules
-
Sebolt-Leopold JS, English JM, (2006) Mechanisms of drug inhibition of signalling molecules. Nature 441: 457-462.
-
(2006)
Nature
, vol.441
, pp. 457-462
-
-
Sebolt-Leopold, J.S.1
English, J.M.2
-
59
-
-
84878737382
-
Interplay of physics and evolution in the likely origin of protein biochemical function
-
Skolnick J, Gao M, (2013) Interplay of physics and evolution in the likely origin of protein biochemical function. Proc Natl Acad Sci U S A 110: 9344-9349.
-
(2013)
Proc Natl Acad Sci U S A
, vol.110
, pp. 9344-9349
-
-
Skolnick, J.1
Gao, M.2
-
60
-
-
84901296367
-
Identifying druggable targets by protein microenvironments matching: application to transcription factors
-
Liu T, Altman RB, (2014) Identifying druggable targets by protein microenvironments matching: application to transcription factors. CPT Pharmacometrics Syst Pharmacol 3: e93.
-
(2014)
CPT Pharmacometrics Syst Pharmacol
, vol.3
-
-
Liu, T.1
Altman, R.B.2
-
61
-
-
0038387389
-
Hit and lead generation: beyond high-throughput screening
-
Bleicher KH, Bohm HJ, Muller K, Alanine AI, (2003) Hit and lead generation: beyond high-throughput screening. Nat Rev Drug Discov 2: 369-378.
-
(2003)
Nat Rev Drug Discov
, vol.2
, pp. 369-378
-
-
Bleicher, K.H.1
Bohm, H.J.2
Muller, K.3
Alanine, A.I.4
-
62
-
-
84887265599
-
A comprehensive survey of small-molecule binding pockets in proteins
-
Gao M, Skolnick J, (2013) A comprehensive survey of small-molecule binding pockets in proteins. PLoS Comput Biol 9: e1003302.
-
(2013)
PLoS Comput Biol
, vol.9
-
-
Gao, M.1
Skolnick, J.2
-
63
-
-
77951245620
-
On the diversity of physicochemical environments experienced by identical ligands in binding pockets of unrelated proteins
-
Kahraman A, Morris RJ, Laskowski RA, Favia AD, Thornton JM, (2010) On the diversity of physicochemical environments experienced by identical ligands in binding pockets of unrelated proteins. Proteins 78: 1120-1136.
-
(2010)
Proteins
, vol.78
, pp. 1120-1136
-
-
Kahraman, A.1
Morris, R.J.2
Laskowski, R.A.3
Favia, A.D.4
Thornton, J.M.5
-
65
-
-
84859270118
-
Classification of scaffold-hopping approaches
-
Sun H, Tawa G, Wallqvist A, (2012) Classification of scaffold-hopping approaches. Drug Discov Today 17: 310-324.
-
(2012)
Drug Discov Today
, vol.17
, pp. 310-324
-
-
Sun, H.1
Tawa, G.2
Wallqvist, A.3
-
66
-
-
84855286318
-
Using multiple microenvironments to find similar ligand-binding sites: application to kinase inhibitor binding
-
Liu T, Altman RB, (2011) Using multiple microenvironments to find similar ligand-binding sites: application to kinase inhibitor binding. PLoS Comput Biol 7: e1002326.
-
(2011)
PLoS Comput Biol
, vol.7
-
-
Liu, T.1
Altman, R.B.2
-
67
-
-
74049089230
-
Small Molecule Subgraph Detector (SMSD) toolkit
-
Rahman SA, Bashton M, Holliday GL, Schrader R, Thornton JM, (2009) Small Molecule Subgraph Detector (SMSD) toolkit. J Cheminform 1: 12.
-
(2009)
J Cheminform
, vol.1
, pp. 12
-
-
Rahman, S.A.1
Bashton, M.2
Holliday, G.L.3
Schrader, R.4
Thornton, J.M.5
-
68
-
-
74049108922
-
BLAST+: architecture and applications
-
Camacho C, Coulouris G, Avagyan V, Ma N, Papadopoulos J, et al. (2009) BLAST+: architecture and applications. BMC Bioinformatics 10: 421.
-
(2009)
BMC Bioinformatics
, vol.10
, pp. 421
-
-
Camacho, C.1
Coulouris, G.2
Avagyan, V.3
Ma, N.4
Papadopoulos, J.5
|