-
1
-
-
0033946802
-
Computational methods for the prediction of drug toxicity
-
Cronin MT: Computational methods for the prediction of drug toxicity. Curr Opin Drug Discovery Dev (2000) 3(3):292-297.
-
(2000)
Curr Opin Drug Discovery Dev
, vol.3
, Issue.3
, pp. 292-297
-
-
Cronin, M.T.1
-
2
-
-
0000096835
-
Click chemistry: Diverse chemical function from a few good reactions
-
Kolb HC, Finn MG, Sharpless KB: Click chemistry: Diverse chemical function from a few good reactions. Angew Chem Int Ed (2001) 40(11):2004-2021 This study contrasts dramatically to that of reference [13•]: fast, simple chemistry versus complex chemistry to produce complex molecules is discussed.
-
(2001)
Angew Chem Int Ed
, vol.40
, Issue.11
, pp. 2004-2021
-
-
Kolb, H.C.1
Finn, M.G.2
Sharpless, K.B.3
-
3
-
-
0003711590
-
-
Elsevier, Amsterdam, the Netherlands
-
Carlson R: Design and Optimization in Organic Synthesis. Elsevier, Amsterdam, the Netherlands (1992). This book is recommended reading for those who are interested in a systematic approach to reaction optimization. However, there is relatively little literature validating this approach for parallel synthesis.
-
(1992)
Design and Optimization in Organic Synthesis
-
-
Carlson, R.1
-
4
-
-
0034916713
-
A novel approach for screening discrete variations in organic synthesis
-
Carlson R, Carlson J, Greenberg A: A novel approach for screening discrete variations in organic synthesis. J Chemometrics (2001) 15(5):455-474. This paper describes a novel strategy for the design of a sequence of reactions aimed at finding optimal reaction conditions. Benchmarking of the method is needed.
-
(2001)
J Chemometrics
, vol.15
, Issue.5
, pp. 455-474
-
-
Carlson, R.1
Carlson, J.2
Greenberg, A.3
-
5
-
-
0003399781
-
-
Ghose AK, Viswanadhan VN (Eds): Marcel Dekker Inc, New York, NY, USA
-
Ghose AK, Viswanadhan VN (Eds): Combinatorial Library Design and Evaluation. Principles, Software Tools, and Applications in Drug Discovery. Marcel Dekker Inc, New York, NY, USA (2001).
-
(2001)
Combinatorial Library Design and Evaluation. Principles, Software Tools, and Applications in Drug Discovery
-
-
-
6
-
-
84952120470
-
Taguchl's parameter design: A panel discussion
-
Nair VN: Taguchl's parameter design: A panel discussion. Technometrics (1992) 34(2):127-161.
-
(1992)
Technometrics
, vol.34
, Issue.2
, pp. 127-161
-
-
Nair, V.N.1
-
8
-
-
0003460749
-
-
John Wiley & Sons Inc, Hoboken, NJ, USA
-
Wu CF, Hamada M: Experiments: Planning, Analysis and Parameter Design Optimization. John Wiley & Sons Inc, Hoboken, NJ, USA (2000).
-
(2000)
Experiments: Planning, Analysis and Parameter Design Optimization
-
-
Wu, C.F.1
Hamada, M.2
-
9
-
-
0036253086
-
Optimization of focused chemical libraries using recursive partitioning
-
Rusinko A 3rd, Young SS, Drewry DH, Gerritz SW: Optimization of focused chemical libraries using recursive partitioning. Comb Chem High Throughput Screen (2002) 5(2):125-133.
-
(2002)
Comb Chem High Throughput Screen
, vol.5
, Issue.2
, pp. 125-133
-
-
Rusinko III, A.1
Young, S.S.2
Drewry, D.H.3
Gerritz, S.W.4
-
10
-
-
0036248496
-
Testing non-additivity of biological activity in a combinatorial library
-
Ge N, Cho S, Hermsmeier M, Poss M, Shen CF: Testing non-additivity of biological activity in a combinatorial library. Comb Chem High Throughput Screening (2002) 5(2):147-154.
-
(2002)
Comb Chem High Throughput Screening
, vol.5
, Issue.2
, pp. 147-154
-
-
Ge, N.1
Cho, S.2
Hermsmeier, M.3
Poss, M.4
Shen, C.F.5
-
11
-
-
33746374023
-
-
Branford, CT, USA
-
Charles J Manly Discovery Technologies: Neurogen Corporation, Branford, CT, USA. http://www.neurogen.com/mgt.htm
-
-
-
-
12
-
-
0035498999
-
The impact of informatics and computational chemistry on synthesis and screening
-
Manly CJ, Louise-May S, Hammer JD: The impact of informatics and computational chemistry on synthesis and screening. Drug Disc Today (2001) 6(21):1101-1110. A short cycle time for synthesis and screening (fast screening, model prediction and synthesis) provides an alternative to massive screening for exploring chemical space.
-
(2001)
Drug Disc Today
, vol.6
, Issue.21
, pp. 1101-1110
-
-
Manly, C.J.1
Louise-May, S.2
Hammer, J.D.3
-
13
-
-
0034678033
-
Target-oriented and diversity-oriented organic synthesis in drug discovery
-
Schreiber SL: Target-oriented and diversity-oriented organic synthesis in drug discovery. Science (2000) 287(5460):1964-1969. This paper advocates dependable reactions, in contrast to reference [2•], which supports reactions leading to complex products.
-
(2000)
Science
, vol.287
, Issue.5460
, pp. 1964-1969
-
-
Schreiber, S.L.1
-
14
-
-
0033194752
-
Strategic pooling of compounds for high-throughput screening
-
Hann M, Hudson B, Lewell X, Lifely R, Miller L, Ramsden N: Strategic pooling of compounds for high-throughput screening. J Chem Inf Comput Sci (1999) 39(5):897-902. A useful list of reagent filters is given.
-
(1999)
J Chem Inf Comput Sci
, vol.39
, Issue.5
, pp. 897-902
-
-
Hann, M.1
Hudson, B.2
Lewell, X.3
Lifely, R.4
Miller, L.5
Ramsden, N.6
-
15
-
-
1042269311
-
-
Leach AR, Gillet VJ (Eds). Kluwer Academic Publishers, Dordrecht, the Netherlands
-
Leach AR, Gillet VJ (Eds): An Introduction to Chemoinformatics. Kluwer Academic Publishers, Dordrecht, the Netherlands (2003).
-
(2003)
An Introduction to Chemoinformatics
-
-
-
16
-
-
0344254855
-
Design of diverse and focused combinatorial libraries using an alternating algorithm
-
Young SS, Wang M, Gu F: Design of diverse and focused combinatorial libraries using an alternating algorithm. J Chem Inf Comput Sci (2003) 43(6):1916-1921.
-
(2003)
J Chem Inf Comput Sci
, vol.43
, Issue.6
, pp. 1916-1921
-
-
Young, S.S.1
Wang, M.2
Gu, F.3
-
17
-
-
0034611598
-
Statistical molecular design of building blocks for combinatorial chemistry
-
Linusson A, Gottfries J, Lindgren F, Wold S: Statistical molecular design of building blocks for combinatorial chemistry. J Med Chem (2000) 43(7):1320-1328. This paper, along with reference [18•], is a counter-weight to product-based design.
-
(2000)
J Med Chem
, vol.43
, Issue.7
, pp. 1320-1328
-
-
Linusson, A.1
Gottfries, J.2
Lindgren, F.3
Wold, S.4
-
18
-
-
0034035557
-
Toward general methods of targeted library design: Topomer shape similarity searching with diverse structures as queries
-
Andrews KM, Cramer RD: Toward general methods of targeted library design: Topomer shape similarity searching with diverse structures as queries. J Med Chem (2000) 43(9):1723-1740. This paper, along with reference [17•], is a counter-weight to product-based design.
-
(2000)
J Med Chem
, vol.43
, Issue.9
, pp. 1723-1740
-
-
Andrews, K.M.1
Cramer, R.D.2
-
19
-
-
0037079606
-
Statistical design and application to combinatorial chemistry
-
Rose S: Statistical design and application to combinatorial chemistry. Drug Disc Today (2002) 7(2):133-138.
-
(2002)
Drug Disc Today
, vol.7
, Issue.2
, pp. 133-138
-
-
Rose, S.1
-
20
-
-
0141890760
-
Predictive toxicology: Benchmarking molecular descriptors and statistical methods
-
Feng J, Lurati L, Ouyang H, Robinson T, Wang Y, Yuan S, Young SS: Predictive toxicology: Benchmarking molecular descriptors and statistical methods. J Chem Inf Comput Sci (2003) 43(5):1463-1470.
-
(2003)
J Chem Inf Comput Sci
, vol.43
, Issue.5
, pp. 1463-1470
-
-
Feng, J.1
Lurati, L.2
Ouyang, H.3
Robinson, T.4
Wang, Y.5
Yuan, S.6
Young, S.S.7
-
21
-
-
0342645323
-
Use of structure-activity data to compare structure-based clustering method and descriptor for use in compound selection
-
Brown RD, Martin YC: Use of structure-activity data to compare structure-based clustering method and descriptor for use in compound selection. J Chem Inf Comput Sci (1996) 36(3):572-583.
-
(1996)
J Chem Inf Comput Sci
, vol.36
, Issue.3
, pp. 572-583
-
-
Brown, R.D.1
Martin, Y.C.2
-
22
-
-
33845379303
-
Atom pairs as molecular features in structure-activity studies: Definition and application
-
Carhart RE, Smith DH, Ventkataraghavan R: Atom pairs as molecular features In structure-activity studies: Definition and application. J Chem Inf Comput Sci (1985) 25(2):64-73. Atom pairs are effective and interpretable, and contrast to more opaque descriptors such as topological indices and BCUTs.
-
(1985)
J Chem Inf Comput Sci
, vol.25
, Issue.2
, pp. 64-73
-
-
Carhart, R.E.1
Smith, D.H.2
Ventkataraghavan, R.3
-
23
-
-
0242607645
-
Comparing performance of computational tools for combinatorial library design
-
Evensen E, Eksterowtoz JE, Stanton RV, Oshiro C, Grootenhuis PD, Bradley EK: Comparing performance of computational tools for combinatorial library design. J Med Chem (2003) 46(24):5125-5128.
-
(2003)
J Med Chem
, vol.46
, Issue.24
, pp. 5125-5128
-
-
Evensen, E.1
Eksterowtoz, J.E.2
Stanton, R.V.3
Oshiro, C.4
Grootenhuis, P.D.5
Bradley, E.K.6
-
24
-
-
33746352458
-
Molecular diversity and similarity in the design and analysis of drug-discovery data
-
Bajorath J (Ed), The Humana Press Inc, Totowa, NJ, USA: in press
-
Lam RL, Welch WJ: Molecular diversity and similarity in the design and analysis of drug-discovery data. In: Chemoinformatics: Methods and Protocols. Bajorath J (Ed), The Humana Press Inc, Totowa, NJ, USA (2004): in press. This work, along with reference [25•], indicates that intelligent designs offer little, if any, gain over random designs for statistical model building. This conclusion would follow if the relatively few compounds we build were far apart in the vastness of chemical space.
-
(2004)
Chemoinformatics: Methods and Protocols
-
-
Lam, R.L.1
Welch, W.J.2
-
25
-
-
3242685459
-
Using recursive partitioning analysis to evaluate compound selection methods
-
Bajorath J (Ed), The Humana Press Inc, Totowa, NJ, USA: in press
-
Young SS, Hawkins DM: Using recursive partitioning analysis to evaluate compound selection methods. In: Chemoinformatics: Methods and Protocols. Bajorath J (Ed), The Humana Press Inc, Totowa, NJ, USA (2004): in press. This work, along with reference [24•], indicates that intelligent designs offer little, if any, gain over random designs for statistical model building. This conclusion would follow if the relatively few compounds we build were far apart in the vastness of chemical space.
-
(2004)
Chemoinformatics: Methods and Protocols
-
-
Young, S.S.1
Hawkins, D.M.2
-
26
-
-
0000610487
-
Evaluation and use of BCUT descriptors in QSAR and QSPR studies
-
Stanton DT: Evaluation and use of BCUT descriptors in QSAR and QSPR studies. J Chem Inf Comput Sci (1999) 39(1):11-20. This study provides empirical validation of a relatively low dimension, 5D or 6D, chemical space.
-
(1999)
J Chem Inf Comput Sci
, vol.39
, Issue.1
, pp. 11-20
-
-
Stanton, D.T.1
-
27
-
-
0020038468
-
A manual method for systematic drug design
-
Austel V: A manual method for systematic drug design. Eur J Med Cnem (1982) 17(1):9-16. This paper is of historical interest and points directly to the approaches reported in references [17•] and [18•], and reagent-based library design.
-
(1982)
Eur J Med Cnem
, vol.17
, Issue.1
, pp. 9-16
-
-
Austel, V.1
-
28
-
-
0001738878
-
Chemistry space metrics in diversity analysis, library design, and compound selection
-
Menard PR, Mason JS, Morize I, Bauerschmidt S: Chemistry space metrics in diversity analysis, library design, and compound selection. J Chem Inf Comput Sci (1998) 38(3):1204-1213.
-
(1998)
J Chem Inf Comput Sci
, vol.38
, Issue.3
, pp. 1204-1213
-
-
Menard, P.R.1
Mason, J.S.2
Morize, I.3
Bauerschmidt, S.4
-
29
-
-
0001073278
-
The design of combinatorial libraries using properties and 3D pharmacophore fingerprints
-
Beno BR, Mason JS: The design of combinatorial libraries using properties and 3D pharmacophore fingerprints. Drug Disc Today (2001) 6(5):251-258.
-
(2001)
Drug Disc Today
, vol.6
, Issue.5
, pp. 251-258
-
-
Beno, B.R.1
Mason, J.S.2
-
30
-
-
0001134363
-
Combinatorial library design: Maximizing model-fitting compounds within matrix synthesis constraints
-
Stanton RV, Mount J, Miller JL: Combinatorial library design: Maximizing model-fitting compounds within matrix synthesis constraints. J Chem Inf Comput Sci (2000) 40(3):701-705.
-
(2000)
J Chem Inf Comput Sci
, vol.40
, Issue.3
, pp. 701-705
-
-
Stanton, R.V.1
Mount, J.2
Miller, J.L.3
-
31
-
-
0000443219
-
PLUMS: A program for the rapid optimisation of focused libraries
-
Bravi G, Green DV, Hann MM, Leach AR: PLUMS: A program for the rapid optimisation of focused libraries. J Chem Inf Comput Sci (2000) 40(6):1441-1448.
-
(2000)
J Chem Inf Comput Sci
, vol.40
, Issue.6
, pp. 1441-1448
-
-
Bravi, G.1
Green, D.V.2
Hann, M.M.3
Leach, A.R.4
-
32
-
-
17844388776
-
-
Philadelphia, PA, USA
-
OpenEye Scientific Software, Philadelphia, PA, USA. http://www. eyesopen.com/
-
OpenEye Scientific Software
-
-
-
33
-
-
0033946802
-
Computational methods for the prediction of drug toxicity
-
Cronin MT: Computational methods for the prediction of drug toxicity. Curr Opin Drug Discovery Dev (2000) 3(3):292-297.
-
(2000)
Curr Opin Drug Discovery Dev
, vol.3
, Issue.3
, pp. 292-297
-
-
Cronin, M.T.1
-
34
-
-
0036567271
-
Uniform coverage designs for molecule selection
-
Lam RL, Welch WJ, Young SS: Uniform coverage designs for molecule selection. Technometrics (2002) 44:99-109. As it is impossible to densely cover a high-dimensional space, a cell-based design is used to cover low-dimensional projections of the high-dimensional space.
-
(2002)
Technometrics
, vol.44
, pp. 99-109
-
-
Lam, R.L.1
Welch, W.J.2
Young, S.S.3
-
35
-
-
0344603645
-
Approaches to the design of combinatorial libraries
-
Drewry D, Young SS: Approaches to the design of combinatorial libraries. Chemometrics Intel Lab Systems (1999) 48(1):1-20.
-
(1999)
Chemometrics Intel Lab Systems
, vol.48
, Issue.1
, pp. 1-20
-
-
Drewry, D.1
Young, S.S.2
-
36
-
-
0037861156
-
Computational design strategies for combinatorial libraries
-
Rose S, Stevens A: Computational design strategies for combinatorial libraries. Curr Opin Chem Biol (2003) 7(3):331-339. An excellent review of the statistical/theoretical aspects of library design.
-
(2003)
Curr Opin Chem Biol
, vol.7
, Issue.3
, pp. 331-339
-
-
Rose, S.1
Stevens, A.2
-
37
-
-
0345548618
-
Chemoinformatic analysis of a supertargeted combinatorial library of styryl molecules
-
Shedden K, Brumer J, Chang TY, Rosania GR: Chemoinformatic analysis of a supertargeted combinatorial library of styryl molecules. J Chem Inf Comput Sci (2003) 43(6):2068-2080.
-
(2003)
J Chem Inf Comput Sci
, vol.43
, Issue.6
, pp. 2068-2080
-
-
Shedden, K.1
Brumer, J.2
Chang, T.Y.3
Rosania, G.R.4
|