-
1
-
-
26944441510
-
A case study in computer-assisted organic synthesis design
-
Gasteiger, J. A case study in computer-assisted organic synthesis design. Chim. Oggi. 1989, 7, 65-72.
-
(1989)
Chim. Oggi.
, vol.7
, pp. 65-72
-
-
Gasteiger, J.1
-
2
-
-
0012029249
-
Competing concepts in CAOS
-
Dengler, A.; Fontain, E.; Knauer, M.; Stein, N.; Ugi, I. Competing concepts in CAOS. Recl. Trav. Chim. Pays-Bas. 1992, 111, 262-269.
-
(1992)
Recl. Trav. Chim. Pays-bas.
, vol.111
, pp. 262-269
-
-
Dengler, A.1
Fontain, E.2
Knauer, M.3
Stein, N.4
Ugi, I.5
-
3
-
-
0039986778
-
LHASA - Logic and heuristics applied to synthetic analysis
-
http://lhasa.harvard.edu/and Pensak, D. A.; Corey, E. J. LHASA - logic and heuristics applied to synthetic analysis. ACS Symp. Ser., Comput.-Assisted Org. Synth., Symp. Cent. Meet. Am. Chem. Soc. 1977, 61, 1-32.
-
(1977)
ACS Symp. Ser., Comput.-assisted Org. Synth., Symp. Cent. Meet. Am. Chem. Soc.
, vol.61
, pp. 1-32
-
-
Pensak, D.A.1
Corey, E.J.2
-
4
-
-
0007316055
-
Computer-assisted analysis of complex synthetic problems
-
Corey, E. J. Computer-assisted analysis of complex synthetic problems. Quart. Rev., Chem. Soc. 1971, 25, 455-482.
-
(1971)
Quart. Rev., Chem. Soc.
, vol.25
, pp. 455-482
-
-
Corey, E.J.1
-
5
-
-
33751149652
-
Computer-assisted planning of organic syntheses: The second generation of programs
-
http://www2.chemie.uni-erlangen.de/software/wodca/index.html and Ihlenfeldt, W.; Gasteiger, J. Computer-assisted planning of organic syntheses: the second generation of programs. Angew. Chem., Int. Ed. 1996, 34, 2613-2633.
-
(1996)
Angew. Chem., Int. Ed.
, vol.34
, pp. 2613-2633
-
-
Ihlenfeldt, W.1
Gasteiger, J.2
-
6
-
-
0033668424
-
Computer-assisted synthesis and reaction planning in combinatorial chemistry
-
Gasteiger, J.; Pfortner, M.; Sitzmann, M.; Hollering, R.; Sacher, O.; Kostka, T.; Karg, N. Computer-assisted synthesis and reaction planning in combinatorial chemistry. Perspect. Drug Discovery Des. 2000, 20, 245-264.
-
(2000)
Perspect. Drug Discovery Des.
, vol.20
, pp. 245-264
-
-
Gasteiger, J.1
Pfortner, M.2
Sitzmann, M.3
Hollering, R.4
Sacher, O.5
Kostka, T.6
Karg, N.7
-
7
-
-
0002820943
-
SPROUT, HIPPO and CAESA: Tools for de novo structure generation and estimation of synthetic accessibility
-
http://www.chem.leeds.ac.uk/ICAMS/new_web/CAESA/caesa.htm and Gillet, V. J.; Myatt, G.; Zsoldos, Z.; Johnson, A. P. SPROUT, HIPPO and CAESA: tools for de novo structure generation and estimation of synthetic accessibility. Perspect. Drug Discovery Des. 1995, 3, 34-50.
-
(1995)
Perspect. Drug Discovery Des.
, vol.3
, pp. 34-50
-
-
Gillet, V.J.1
Myatt, G.2
Zsoldos, Z.3
Johnson, A.P.4
-
8
-
-
0000524226
-
The first general index of molecular complexity
-
Bertz, S. H. The first general index of molecular complexity. J. Am. Chem. Soc. 1981, 103, 3599-3601.
-
(1981)
J. Am. Chem. Soc.
, vol.103
, pp. 3599-3601
-
-
Bertz, S.H.1
-
9
-
-
0035324944
-
Molecular complexity and its impact on the probability of finding leads for drug discovery
-
Hann, M. M.; Leach, A. R.; Harper, G. Molecular complexity and its impact on the probability of finding leads for drug discovery. J. Chem. Inf. Comput. Sci. 2001, 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
-
10
-
-
0001822434
-
Overall connectivity and topological complexity: A new tool for QSPR/QSAR
-
Devillers, J., Balaban, A. T., Eds.; Gordon & Breach Science Publishers: Amsterdam
-
Bonchev, D. Overall connectivity and topological complexity: A new tool for QSPR/QSAR. In Topological Indices and Related Descriptors in QSAR and QSPR; Devillers, J., Balaban, A. T., Eds.; Gordon & Breach Science Publishers: Amsterdam, 1999; pp 361-401.
-
(1999)
Topological Indices and Related Descriptors in QSAR and QSPR
, pp. 361-401
-
-
Bonchev, D.1
-
11
-
-
0001324343
-
General methods of synthetic analysis. Strategic bond disconnections for bridged polycyclic structures
-
Corey, E. J.; Howe, W. J.; Orf, H. W.; Pensak, D. A.; Petersson, G. General methods of synthetic analysis. Strategic bond disconnections for bridged polycyclic structures. J. Am. Chem. Soc. 1975, 97, 6116-6124.
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 6116-6124
-
-
Corey, E.J.1
Howe, W.J.2
Orf, H.W.3
Pensak, D.A.4
Petersson, G.5
-
13
-
-
0001166252
-
On the structure of total synthesis of complex natural products
-
Whitlock, H. W. On the Structure of Total Synthesis of Complex Natural Products. J. Org. Chem. 1998, 63, 7982-7989.
-
(1998)
J. Org. Chem.
, vol.63
, pp. 7982-7989
-
-
Whitlock, H.W.1
-
14
-
-
0035272913
-
A new and simple approach to chemical complexity. Application to the synthesis of natural products
-
Barone, R.; Chanon, M. A New and Simple Approach to Chemical Complexity. Application to the Synthesis of Natural Products. J. Chem. Inf. Comput. Sci. 2001, 41, 269-272.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 269-272
-
-
Barone, R.1
Chanon, M.2
-
15
-
-
0000355451
-
1 parameters based on electronegativity and covalent radius for the computation of molecular graph descriptors for heteroatom-containing molecules
-
1 Parameters Based on Electronegativity and Covalent Radius for the Computation of Molecular Graph Descriptors for Heteroatom-Containing Molecules. J. Chem. Inf. Comput. Sci. 1998, 38, 395-401.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 395-401
-
-
Ivanciuc, O.1
Ivanciuc, T.2
Balaban, A.T.3
-
16
-
-
84861268786
-
-
http://www.daylight.com/dayhtml/doc/theory/theory.smiles.html.
-
-
-
-
17
-
-
0347361638
-
Characteristic physical properties and structural fragments of marketed oral drugs
-
Vieth, M.; Siegel, M. G.; Higgs, R. E.; Watson, I. A.; Robertson, D. H.; Savin, K. A.; Durst, G. L.; Hipskind, P. A. Characteristic Physical Properties and Structural Fragments of Marketed Oral Drugs. J. Med. Chem. 2004, 47, 224-232.
-
(2004)
J. Med. Chem.
, vol.47
, pp. 224-232
-
-
Vieth, M.1
Siegel, M.G.2
Higgs, R.E.3
Watson, I.A.4
Robertson, D.H.5
Savin, K.A.6
Durst, G.L.7
Hipskind, P.A.8
-
18
-
-
3042799070
-
A planning strategy for diversity-oriented synthesis
-
Burke, M. D.; Schreiber, S. L. A planning strategy for diversity-oriented synthesis. Angew. Chem., Int. Ed. 2004, 43, 46-58.
-
(2004)
Angew. Chem., Int. Ed.
, vol.43
, pp. 46-58
-
-
Burke, M.D.1
Schreiber, S.L.2
-
19
-
-
84861255725
-
-
http://chembank.med.harvard.edu/.
-
-
-
-
20
-
-
24544469216
-
Calculating log Poet from structures
-
Leo, A. J. Calculating log Poet from structures. Chem. Rev. 1993, 93, 1281-1306.
-
(1993)
Chem. Rev.
, vol.93
, pp. 1281-1306
-
-
Leo, A.J.1
-
21
-
-
0028491272
-
A fast empirical method for the calculation of molecular polarizability
-
Glen, R. C. A fast empirical method for the calculation of molecular polarizability. J. Comput. Mol. Des. 1994, 8, 457-466.
-
(1994)
J. Comput. Mol. Des.
, vol.8
, pp. 457-466
-
-
Glen, R.C.1
-
23
-
-
0037022112
-
Characterization of molecular complexity
-
Randic, M.; Plavsic, D. Characterization of Molecular Complexity. Int. J. Quantum. Chem. 2003, 91, 20-31.
-
(2003)
Int. J. Quantum. Chem.
, vol.91
, pp. 20-31
-
-
Randic, M.1
Plavsic, D.2
-
24
-
-
84861258130
-
-
ChemNavigator, Inc., San Diego, CA
-
ChemNavigator, Inc., San Diego, CA, http://www.chemnavigator.com/.
-
-
-
-
25
-
-
84906432605
-
-
Oprea, T. I., Ed.; Wiley-VCH: Weinheim ; Chapter 10
-
EMPATH Metabolic Pathways from http://cabinet.metaphorics.com/ and Povolna, V.; Dixon, S. D.; Weininger D. In Chemoinformatics in Drug Discovery; Oprea, T. I., Ed.; Wiley-VCH: Weinheim, 2005; Chapter 10, pp 241-269.
-
(2005)
Chemoinformatics in Drug Discovery
, pp. 241-269
-
-
Povolna, V.1
Dixon, S.D.2
Weininger, D.3
|