-
1
-
-
0031024171
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
Lipinski CA, Lombardo F, Dominy BW, Feeney PJ (1997) Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 23:3-25
-
(1997)
Adv Drug Deliv Rev
, vol.23
, pp. 3-25
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
2
-
-
0030756360
-
Reactive compounds and in vitro false positives in HTS
-
Rishton GM (1997) Reactive compounds and in vitro false positives in HTS. Drug Discov Today 2:382-384
-
(1997)
Drug Discov Today
, vol.2
, pp. 382-384
-
-
Rishton, G.M.1
-
3
-
-
0037011890
-
Development of a virtual screening method for identification of "frequent hitters" in compound libraries
-
Additional files Additional file 1. Supplementary figures. Additional file 2. Supplementary files
-
Roche O et al (2002) Development of a virtual screening method for identification of "frequent hitters" in compound libraries. J Med Chem 45:137-142 Additional files Additional file 1. Supplementary figures. Additional file 2. Supplementary files.
-
(2002)
J Med Chem
, vol.45
, pp. 137-142
-
-
Roche, O.1
-
5
-
-
0141923641
-
Identification and prediction of promiscuous aggregating inhibitors among known drugs
-
Seidler J, McGovern SL, Doman TN, Shoichet BK (2003) Identification and prediction of promiscuous aggregating inhibitors among known drugs. J Med Chem 46:4477-4486
-
(2003)
J Med Chem
, vol.46
, pp. 4477-4486
-
-
Seidler, J.1
McGovern, S.L.2
Doman, T.N.3
Shoichet, B.K.4
-
8
-
-
0032572819
-
Can we learn to distinguish between "drug-like" and "nondrug-like" molecules?
-
Ajay A, Walters WP, Murcko MA (1998) Can we learn to distinguish between "drug-like" and "nondrug-like" molecules? J Med Chem 41:3314-3324
-
(1998)
J Med Chem
, vol.41
, pp. 3314-3324
-
-
Ajay, A.1
Walters, W.P.2
Murcko, M.A.3
-
9
-
-
0032572816
-
A scoring scheme for discriminating between drugs and nondrugs
-
Sadowski J, Kubinyi H (1998) A scoring scheme for discriminating between drugs and nondrugs. J Med Chem 41:3325-3329
-
(1998)
J Med Chem
, vol.41
, pp. 3325-3329
-
-
Sadowski, J.1
Kubinyi, H.2
-
10
-
-
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
-
11
-
-
1942453243
-
Ligand efficiency: A useful metric for lead selection
-
Hopkins AL, Groom CR, Alex A (2004) Ligand efficiency: a useful metric for lead selection. Drug Discov Today 9:430-431
-
(2004)
Drug Discov Today
, vol.9
, pp. 430-431
-
-
Hopkins, A.L.1
Groom, C.R.2
Alex, A.3
-
13
-
-
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
-
-
0033194752
-
Strategic pooling of compounds for high-throughput screening
-
Hann M, Hudson B, Lewell X, Lifely R, Miller L, Ramsden N (1999) Strategic pooling of compounds for high-throughput screening. J Chem Inf Comput Sci 39:897-902
-
(1999)
J Chem Inf Comput Sci
, vol.39
, pp. 897-902
-
-
Hann, M.1
Hudson, B.2
Lewell, X.3
Lifely, R.4
Miller, L.5
Ramsden, N.6
-
16
-
-
11844253252
-
ALARM NMR: A rapid and robust experimental method to detect reactive false positives in biochemical screens
-
Huth JR, Mendoza R, Olejniczak ET, Johnson RW, Cothron DA, Liu Y, Lerner CG, Chen J, Hajduk PJ (2005) ALARM NMR: A rapid and robust experimental method to detect reactive false positives in biochemical screens. J Am Chem Soc 127:217-224
-
(2005)
J Am Chem Soc
, vol.127
, pp. 217-224
-
-
Huth, J.R.1
Mendoza, R.2
Olejniczak, E.T.3
Johnson, R.W.4
Cothron, D.A.5
Liu, Y.6
Lerner, C.G.7
Chen, J.8
Hajduk, P.J.9
-
17
-
-
78149236457
-
Investigation of the relationship between topology and selectivity for druglike molecules
-
Yang Y, Chen H, Nilsson I, Muresan S, Engkvist O (2010) Investigation of the relationship between topology and selectivity for druglike molecules. J Med Chem 53:7709-7714
-
(2010)
J Med Chem
, vol.53
, pp. 7709-7714
-
-
Yang, Y.1
Chen, H.2
Nilsson, I.3
Muresan, S.4
Engkvist, O.5
-
18
-
-
78650715341
-
Polypharmacology directed compound data mining: Identification of promiscuous chemotypes with different activity profiles and comparison to approved drugs
-
Hu Y, Bajorath J (2010) Polypharmacology directed compound data mining: identification of promiscuous chemotypes with different activity profiles and comparison to approved drugs. J Chem Inf Model 50:2112-2118
-
(2010)
J Chem Inf Model
, vol.50
, pp. 2112-2118
-
-
Hu, Y.1
Bajorath, J.2
-
19
-
-
77950571108
-
New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays
-
Baell JB, Holloway GA (2010) New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. J Med Chem 53:2719-2740
-
(2010)
J Med Chem
, vol.53
, pp. 2719-2740
-
-
Baell, J.B.1
Holloway, G.A.2
-
21
-
-
49449105107
-
Industrial-style screening meets academic biology
-
Kaiser J (2008) Industrial-style screening meets academic biology. Science 321:764-766
-
(2008)
Science
, vol.321
, pp. 764-766
-
-
Kaiser, J.1
-
22
-
-
85007520774
-
-
NIH Molecular Libraries Program 2004-2013. Accessed 15 Dec 2015
-
NIH Molecular Libraries Program (2004-2013). https://commonfund.nih. gov/molecularlibraries. Accessed 15 Dec 2015
-
-
-
-
23
-
-
85007538376
-
-
PubChem Compound. Accessed 17 Nov 2015
-
PubChem Compound. https://www.ncbi.nlm.nih.gov/pccompound?term=pccompound-pcassay-probe[filter]. Accessed 17 Nov 2015
-
-
-
-
24
-
-
67650308267
-
A crowdsourcing evaluation of the NIH chemical probes
-
Oprea TI, Bologa CG, Boyer S, Curpan RF, Glen RC, Hopkins AL, Lipinski CA, Marshall GR, Martin YC, Ostopovici-Halip L, Rishton G, Ursu O, Vaz RJ, Waller C, Waldmann H, Sklar LA (2009) A crowdsourcing evaluation of the NIH chemical probes. Nat Chem Biol 4:441-447
-
(2009)
Nat Chem Biol
, vol.4
, pp. 441-447
-
-
Oprea, T.I.1
Bologa, C.G.2
Boyer, S.3
Curpan, R.F.4
Glen, R.C.5
Hopkins, A.L.6
Lipinski, C.A.7
Marshall, G.R.8
Martin, Y.C.9
Ostopovici-Halip, L.10
Rishton, G.11
Ursu, O.12
Vaz, R.J.13
Waller, C.14
Waldmann, H.15
Sklar, L.A.16
-
25
-
-
84937416706
-
The promise and peril of chemical probes
-
Arrowsmith CH et al (2015) The promise and peril of chemical probes. Nat Chem Biol 11:536-541
-
(2015)
Nat Chem Biol
, vol.11
, pp. 536-541
-
-
Arrowsmith, C.H.1
-
27
-
-
85007523204
-
-
MLSMR Excluded Functionality Filters (MLSMR Project Compound Identification), Accessed 15 Dec 2015
-
MLSMR Excluded Functionality Filters (MLSMR Project Compound Identification) (2007). http://mlsmr.evotec.com/MLSMR-HomePage/identify. html. Accessed 15 Dec 2015
-
(2007)
-
-
-
29
-
-
84879295779
-
Cheminformatics aspects of high throughput screening: From robots to models: Symposium summary
-
Tseng YJ, Martin E, Bologa CG, Shelat AA (2013) Cheminformatics aspects of high throughput screening: from robots to models: symposium summary. J Comput Aided Mol Des 27:443-453
-
(2013)
J Comput Aided Mol des
, vol.27
, pp. 443-453
-
-
Tseng, Y.J.1
Martin, E.2
Bologa, C.G.3
Shelat, A.A.4
-
30
-
-
85007558321
-
-
BioAssay Ontology (BAO) 2012-2016, Accessed 15 Dec 2015
-
BioAssay Ontology (BAO) (2012-2016) http://bioassayontology.org/. Accessed 15 Dec 2015
-
-
-
-
31
-
-
84869127262
-
Formalization, annotation and analysis of diverse drug and probe screening assay datasets using the BioAssay Ontology (BAO)
-
Vempati UD, Przydzial MJ, Chung C, Abeyruwan S, Mir A, Sakurai K, Visser U, Lemmon VP, Schürer SC (2012) Formalization, annotation and analysis of diverse drug and probe screening assay datasets using the BioAssay Ontology (BAO). PLoS One 7:e49198
-
(2012)
PLoS One
, vol.7
, pp. e49198
-
-
Vempati, U.D.1
Przydzial, M.J.2
Chung, C.3
Abeyruwan, S.4
Mir, A.5
Sakurai, K.6
Visser, U.7
Lemmon, V.P.8
Schürer, S.C.9
-
32
-
-
85007558333
-
-
BioAssay Research Database (BARD) 2012, Accessed 8 Jun 2015
-
BioAssay Research Database (BARD) (2012). http://bard.nih.gov. Accessed 8 Jun 2015
-
-
-
-
33
-
-
18244365837
-
HierS: Hierarchical scaffold clustering using topological chemical graphs
-
Wilkens SJ, Janes J, Su AI (2005) HierS: hierarchical scaffold clustering using topological chemical graphs. J Med Chem 48:3182-3193
-
(2005)
J Med Chem
, vol.48
, pp. 3182-3193
-
-
Wilkens, S.J.1
Janes, J.2
Su, A.I.3
-
36
-
-
84902130306
-
An overview of the challenges in designing, integrating, and delivering BARD: A public chemical-biology resource and query portal for multiple organizations, locations, and disciplines
-
de Souza A, Bittker JA, Lahr DA, Brudz S, Chatwin S, Oprea TI, Waller A, Yang JJ, Southall N, Guha R, Schurer SC, Vempati UD, Southern MR, Dawson ES, Clemons PA, Chung TDY (2014) An overview of the challenges in designing, integrating, and delivering BARD: a public chemical-biology resource and query portal for multiple organizations, locations, and disciplines. J Biomol Screen 19:614-627
-
(2014)
J Biomol Screen
, vol.19
, pp. 614-627
-
-
De Souza, A.1
Bittker, J.A.2
Lahr, D.A.3
Brudz, S.4
Chatwin, S.5
Oprea, T.I.6
Waller, A.7
Yang, J.J.8
Southall, N.9
Guha, R.10
Schurer, S.C.11
Vempati, U.D.12
Southern, M.R.13
Dawson, E.S.14
Clemons, P.A.15
Tdy, C.16
-
37
-
-
38149108462
-
Toxicological evaluation of thiol-reactive compounds identified using a la assay to detect reactive molecules by nuclear magnetic resonance
-
Huth JR, Song D, Mendoza RR, Black-Schaefer CL, Mack JC, Dorwin SA, Ladror US, Severin JM, Walter KA, Bartley DM, Hajduk PJ (2007) Toxicological evaluation of thiol-reactive compounds identified using a la assay to detect reactive molecules by nuclear magnetic resonance. Chem Res Toxicol 20:1752-1759
-
(2007)
Chem Res Toxicol
, vol.20
, pp. 1752-1759
-
-
Huth, J.R.1
Song, D.2
Mendoza, R.R.3
Black-Schaefer, C.L.4
Mack, J.C.5
Dorwin, S.A.6
Ladror, U.S.7
Severin, J.M.8
Walter, K.A.9
Bartley, D.M.10
Hajduk, P.J.11
-
38
-
-
84986524463
-
Ring opening reactions of 6H-anthra[1, 9-cd] isoxazol-6-ones and related compounds
-
Sutter P, Weis CD (1982) Ring opening reactions of 6H-anthra[1, 9-cd] isoxazol-6-ones and related compounds. J Heterocycl Chem 19:997-1011
-
(1982)
J Heterocycl Chem
, vol.19
, pp. 997-1011
-
-
Sutter, P.1
Weis, C.D.2
-
39
-
-
46649102436
-
Genotoxic activation of 2-phenylbenzotriazole-type compounds by human cytochrome P4501A1 and N-acetyltransferase expressed in Salmonella typhimurium umu strains
-
Yoshimitsu O, Tetsushi W, Yoshiyasu T, Haruo N, Keiji W (2008) Genotoxic activation of 2-phenylbenzotriazole-type compounds by human cytochrome P4501A1 and N-acetyltransferase expressed in Salmonella typhimurium umu strains. Mutat Res 654:52-57
-
(2008)
Mutat Res
, vol.654
, pp. 52-57
-
-
Yoshimitsu, O.1
Tetsushi, W.2
Yoshiyasu, T.3
Haruo, N.4
Keiji, W.5
-
40
-
-
0029894013
-
The properties of known drugs. 1. Molecular frameworks
-
Bemis GW, Murcko MA (1996) The properties of known drugs. 1. Molecular frameworks. J Med Chem 39:2887-2893
-
(1996)
J Med Chem
, vol.39
, pp. 2887-2893
-
-
Bemis, G.W.1
Murcko, M.A.2
-
41
-
-
85007581378
-
-
JChem 5.8.3, ChemAxon, Accessed 15 Dec 2015
-
JChem 5.8.3, ChemAxon (2012). http://www.chemaxon.com. Accessed 15 Dec 2015
-
(2012)
-
-
-
42
-
-
85007558274
-
-
Accessed 15 Dec 2015
-
HScaf repository (2012). http://github.com/jeremyjyang/unm-biocomphscaf. Accessed 15 Dec 2015
-
(2012)
HScaf Repository
-
-
-
43
-
-
85007548346
-
-
Badapple public web app. Accessed 15 Dec 2015
-
Badapple public web app (2013). http://pasilla.health.unm.edu/tomcat/badapple. Accessed 15 Dec 2015
-
(2013)
-
-
-
44
-
-
85007538351
-
-
Accessed 15 Dec 2015
-
OpenChord (2009). http://www.gnova.com. Accessed 15 Dec 2015
-
(2009)
OpenChord
-
-
|