-
1
-
-
0028879653
-
Libraries of non-polymeric organic molecules
-
Gordon, E. M. Libraries of non-polymeric organic molecules. Curr. Opin. Biotechnol. 1995, 6, 624-31.
-
(1995)
Curr. Opin. Biotechnol.
, vol.6
, pp. 624-631
-
-
Gordon, E.M.1
-
2
-
-
0031109859
-
Discovery of enzyme inhibitors through combinatorial chemistry
-
Dolle, R. E. Discovery of enzyme inhibitors through combinatorial chemistry. Mol. Diversity 1997, 2, 223-36.
-
(1997)
Mol. Diversity
, vol.2
, pp. 223-236
-
-
Dolle, R.E.1
-
3
-
-
0031110108
-
Future pathways for combinatorial chemistry
-
Brown, D. Future pathways for combinatorial chemistry. Mol. Diversity 1997, 2, 217-222.
-
(1997)
Mol. Diversity
, vol.2
, pp. 217-222
-
-
Brown, D.1
-
4
-
-
0028953765
-
Measuring diversity: Experimental design of combinatorial libraries for drug discovery
-
Martin, E. J.; Blaney, J. M.; Siani, M. A.; Spellmeyer, D. C.; Wong, A. K.; Moos, W. H. Measuring diversity: experimental design of combinatorial libraries for drug discovery. J. Med. Chem. 1995, 38, 1431-1436.
-
(1995)
J. Med. Chem.
, vol.38
, pp. 1431-1436
-
-
Martin, E.J.1
Blaney, J.M.2
Siani, M.A.3
Spellmeyer, D.C.4
Wong, A.K.5
Moos, W.H.6
-
5
-
-
0030943408
-
Selecting optimally diverse compounds from structure databases: A validation study of two-dimensional and three-dimensional molecular descriptors
-
Matter, H. Selecting optimally diverse compounds from structure databases: a validation study of two-dimensional and three-dimensional molecular descriptors. J. Med. Chem. 1997, 40, 1219-1229.
-
(1997)
J. Med. Chem.
, vol.40
, pp. 1219-1229
-
-
Matter, H.1
-
6
-
-
0031133147
-
Similarity measures for rational set selection and analysis of combinatorial libraries: The diverse property-derived (dpd) approach
-
Lewis, R. A.; Mason, J. S.; McLay, I. M. Similarity measures for rational set selection and analysis of combinatorial libraries: the diverse property-derived (dpd) approach. J. Chem. Inf. Comput. Sci. 1997, 37, 599-614.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 599-614
-
-
Lewis, R.A.1
Mason, J.S.2
McLay, I.M.3
-
7
-
-
0030191461
-
Molecular diversity in chemical databases: Comparison of medicinal chemistry knowledge bases and databases of commercially available compounds
-
Cummins, D. J.; Andrews, C. W.; Bentley, J. A.; Cory, M. Molecular diversity in chemical databases: comparison of medicinal chemistry knowledge bases and databases of commercially available compounds. J. Chem. Inf. Comput. Sci. 1996, 36, 750-763.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 750-763
-
-
Cummins, D.J.1
Andrews, C.W.2
Bentley, J.A.3
Cory, M.4
-
8
-
-
0031491262
-
Recent advances in ligand design methods
-
Lipkowitz, K. B., Boyd, D. B., Eds.; John Wiley: New York, in press
-
Murcko, M. A. Recent advances in ligand design methods. In Reviews in Computational Chemistry, Vol. 11; Lipkowitz, K. B., Boyd, D. B., Eds.; John Wiley: New York, in press.
-
Reviews in Computational Chemistry
, vol.11
-
-
Murcko, M.A.1
-
9
-
-
0029850743
-
The NIEHS predictive-toxicology evaluation project
-
Bristol, D. W.; Wachsman, J. T.; Greenwell, A. The NIEHS predictive-toxicology evaluation project. Environ. Health Perspect. 1996, 104, 1001-10.
-
(1996)
Environ. Health Perspect.
, vol.104
, pp. 1001-1010
-
-
Bristol, D.W.1
Wachsman, J.T.2
Greenwell, A.3
-
10
-
-
0027093675
-
Multivariate quantitative structure-toxicity relationships in a series of dopamine mimetics
-
Ridings, J. E.; Manallack, D. T.; Saunders, M. R.; Baldwin, J. A.; Livingstone, D. J. Multivariate quantitative structure-toxicity relationships in a series of dopamine mimetics. Toxicology 1992, 76, 209-17.
-
(1992)
Toxicology
, vol.76
, pp. 209-217
-
-
Ridings, J.E.1
Manallack, D.T.2
Saunders, M.R.3
Baldwin, J.A.4
Livingstone, D.J.5
-
11
-
-
0003780442
-
Comprehensive Medicinal Chemistry Release 94
-
1 is available from MDL Information Systems Inc., San Leandro, CA 94577. An electronic database published by Pergammon Press in March contains drugs already in the market
-
Comprehensive Medicinal Chemistry Release 94. 1 is available from MDL Information Systems Inc., San Leandro, CA 94577. An electronic database of volume 6 of Comprehensive Medicinal Chemistry published by Pergammon Press in March 1990 contains drugs already in the market.
-
(1990)
Comprehensive Medicinal Chemistry
, vol.6
-
-
-
12
-
-
15144358154
-
MACCS-II Drug Data Report
-
is available from MDL Information Systems Inc., San Leandro, CA 94577. An electronic database version of the prous science publishers journal extracted from issues starting contains biologically active compounds in the early stages of drug development
-
MACCS-II Drug Data Report is available from MDL Information Systems Inc., San Leandro, CA 94577. An electronic database version of the prous science publishers journal Drug Data Report, extracted from issues starting mid-1988, contains biologically active compounds in the early stages of drug development.
-
(1988)
Drug Data Report
-
-
-
13
-
-
15144354467
-
-
note
-
Available Chemicals Directory is available from MDL Information Systems Inc., San Leandro, CA, and contains specialty and bulk chemicals from commercial sources.
-
-
-
-
14
-
-
0029894013
-
The properties of known drugs. 1. molecular frameworks
-
Bemis, G. W.; Murcko, M. A. The properties of known drugs. 1. molecular frameworks. J. Med. Chem. 1996, 39, 2887-2893.
-
(1996)
J. Med. Chem.
, vol.39
, pp. 2887-2893
-
-
Bemis, G.W.1
Murcko, M.A.2
-
15
-
-
0031024171
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
Lipinski, C. A.; Lombardo, F.; Dominy, B. W.; Feeney, P. J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Delivery Rev. 1997, 23, 3-25.
-
(1997)
Adv. Drug Delivery Rev.
, vol.23
, pp. 3-25
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
19
-
-
0000805679
-
The molecular connectivity chi indexes and kappa shape indexes in structure-property modeling
-
Lipkowitz, K. B., Boyd, D. B., Eds.; John Wiley: New York
-
Hall, L. H.; Kier, L. B. The molecular connectivity chi indexes and kappa shape indexes in structure-property modeling. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; John Wiley: New York, 1991; Vol. 2, pp 367-422.
-
(1991)
Reviews in Computational Chemistry
, vol.2
, pp. 367-422
-
-
Hall, L.H.1
Kier, L.B.2
-
20
-
-
15144350658
-
-
SSKEYS, MDL Information Systems Inc., San Leandro, CA
-
SSKEYS, MDL Information Systems Inc., San Leandro, CA.
-
-
-
-
21
-
-
0342645323
-
Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection
-
Brown, R.; Martin, Y. Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection. J. Chem. Inf. Comput. Sci. 1996, 36, 572-584.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 572-584
-
-
Brown, R.1
Martin, Y.2
-
22
-
-
0000088731
-
An improved acceptance procedure for the hybrid montecarlo algorithm
-
Neal, R. An improved acceptance procedure for the hybrid montecarlo algorithm. J. Comput. Phys. 1994, 111, 194-203.
-
(1994)
J. Comput. Phys.
, vol.111
, pp. 194-203
-
-
Neal, R.1
-
24
-
-
0000576595
-
Markov chains for exploring posterior distributions
-
Tierney, L. Markov chains for exploring posterior distributions (with discussion). Ann. Stat. 1994, 22, 1701-62.
-
(1994)
Ann. Stat.
, vol.22
, pp. 1701-1762
-
-
Tierney, L.1
-
26
-
-
15144352362
-
-
note
-
α > 30.
-
-
-
-
29
-
-
15144343856
-
-
note
-
If there are n compounds in total, with a actives, and we select a library of size l, then the probability of finding all a in a random draw (without replacement) of size l is given by [(n -a)!l!]/[n!(l -a)!].
-
-
-
-
30
-
-
0003076470
-
Topological Torsion: A new molecular descriptor for SAR applications. Comparison with other descriptors
-
Nilakantan, R.; Bauman, N.; Dixon, J.; Venkataraghavan, R. Topological Torsion: A new molecular descriptor for SAR applications. Comparison with other descriptors. J. Chem. Inf. Comput. Sci. 1987, 27, 82-85.
-
(1987)
J. Chem. Inf. Comput. Sci.
, vol.27
, pp. 82-85
-
-
Nilakantan, R.1
Bauman, N.2
Dixon, J.3
Venkataraghavan, R.4
-
35
-
-
0001025418
-
Bayesian interpolation
-
MacKay, D. J. C. Bayesian interpolation. Neural Comput. 1992, 4, 415-447.
-
(1992)
Neural Comput.
, vol.4
, pp. 415-447
-
-
MacKay, D.J.C.1
-
36
-
-
0002704818
-
A practical Bayesian framework for back-propagation networks
-
MacKay, D. J. C. A practical Bayesian framework for back-propagation networks. Neural Comput. 1992, 4, 448-472.
-
(1992)
Neural Comput.
, vol.4
, pp. 448-472
-
-
MacKay, D.J.C.1
-
37
-
-
0001441372
-
Probable networks and plausible predictions - A review of practical Bayesian methods for supervised neural networks
-
MacKay, D. J. C. Probable networks and plausible predictions - a review of practical Bayesian methods for supervised neural networks. Network: Computation in Neural Systems 1995, 6, 469-505.
-
(1995)
Network: Computation in Neural Systems
, vol.6
, pp. 469-505
-
-
MacKay, D.J.C.1
-
38
-
-
5744249209
-
Equation of state calculations by fast computing machines
-
Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, E. Equation of state calculations by fast computing machines. J. Chem. Phys. 1953, 21, 1087-92.
-
(1953)
J. Chem. Phys.
, vol.21
, pp. 1087-1092
-
-
Metropolis, N.1
Rosenbluth, A.W.2
Rosenbluth, M.N.3
Teller, E.4
-
39
-
-
4243137056
-
Hybrid Monte Carlo
-
Duane, S.; Kennedy, A. D.; Pendleton, B. J.; Roweth, D. Hybrid Monte Carlo. Phys. Lett. B 1987, 795, 216-22.
-
(1987)
Phys. Lett. B
, vol.795
, pp. 216-222
-
-
Duane, S.1
Kennedy, A.D.2
Pendleton, B.J.3
Roweth, D.4
|