-
1
-
-
0036835460
-
Integration of virtual and high-throughput screening
-
DOI 10.1038/nrd941
-
Bajorath, J. 2002. Integration of virtual and high-throughput screening. Nature Rev. Drug Discovery 1(11) 882-894. (Pubitemid 37361583)
-
(2002)
Nature Reviews Drug Discovery
, vol.1
, Issue.11
, pp. 882-894
-
-
Bajorath, J.1
-
2
-
-
77950635141
-
On the connection between chemical consitution and physiological action. Part 1. on the physiological action of salts of the amonium bases, derived from Strychnia, Brucia, Thebia, Codeia, Morphia, and Nicotia
-
Brown, A. C., T. R. Fraser. 1868. On the connection between chemical consitution and physiological action. Part 1. On the physiological action of salts of the amonium bases, derived from Strychnia, Brucia, Thebia, Codeia, Morphia, and Nicotia. J. Anatomy Physiol. 2(2) 224-242.
-
(1868)
J. Anatomy Physiol.
, vol.2
, Issue.2
, pp. 224-242
-
-
Brown, A.C.1
Fraser, T.R.2
-
3
-
-
0034740222
-
Drug design by machine learning: Support vector machines for pharmaceutical data analysis
-
DOI 10.1016/S0097-8485(01)00094-8, PII S0097848501000948
-
Burbidge, R., M. Trotter, B. Buxton, S. Holden. 2001. Drug design by machine learning: Support vector machines for pharmaceutical data analysis. Comput. Chemistry 26(1) 5-14. (Pubitemid 33034554)
-
(2001)
Computers and Chemistry
, vol.26
, Issue.1
, pp. 5-14
-
-
Burbidge, R.1
Trotter, M.2
Buxton, B.3
Holden, S.4
-
4
-
-
27544449903
-
One-dimensional global optimization for observations with noise
-
DOI 10.1016/j.camwa.2004.12.014, PII S0898122105002397
-
Calvin, J. M., A. Zilinskas. 2005. One-dimensional global optimization for observations with noise. Comput. Math. Appl. 50(1-2) 157-169. (Pubitemid 41542484)
-
(2005)
Computers and Mathematics with Applications
, vol.50
, Issue.1-2
, pp. 157-169
-
-
Calvin, J.M.1
Zilinskas, A.2
-
5
-
-
0030387008
-
A gradient approach for smartly allocating computing budget for discrete event simulation
-
IEEE Computer Society, Washington, DC
-
Chen, C.-H., H.-C. Chen, L. Dai. 1996. A gradient approach for smartly allocating computing budget for discrete event simulation. Proc. 28th Conf. Winter Simul. IEEE Computer Society, Washington, DC, 398-405. http://portal.acm.org/citation.cfm?id=256696.
-
(1996)
Proc. 28th Conf. Winter Simul
, pp. 398-405
-
-
Chen, C.-H.1
Chen, H.-C.2
Dai, L.3
-
6
-
-
77949359798
-
Sequential sampling to myopically maximize the expected value of information
-
Chick, S. E., J. Branke, C. Schmidt. 2010. Sequential sampling to myopically maximize the expected value of information. INFORMS J. Comput. 22(1) 71-80.
-
(2010)
INFORMS J. Comput.
, vol.22
, Issue.1
, pp. 71-80
-
-
Chick, S.E.1
Branke, J.2
Schmidt, C.3
-
7
-
-
0035435933
-
New procedures to select the best simulated system using common random numbers
-
Chick, S. E., K. Inoue. 2001a. New procedures to select the best simulated system using common random numbers. Management Sci. 47(8) 1133-1149. (Pubitemid 34192811)
-
(2001)
Management Science
, vol.47
, Issue.8
, pp. 1133-1149
-
-
Chick, S.E.1
Inoue, K.2
-
8
-
-
0035460965
-
New two-stage and sequential procedures for selecting the best simulated system
-
Chick, S. E., K. Inoue. 2001b. New two-stage and sequential procedures for selecting the best simulated system. Oper. Res. 49(5) 732-743. (Pubitemid 34011324)
-
(2001)
Operations Research
, vol.49
, Issue.5
, pp. 732-743
-
-
Chick, S.E.1
Inoue, K.2
-
9
-
-
0012933542
-
SDO: A statistical method for global optimization
-
N. M. Alexandrov, M. Y. Hussaini, eds, SIAM, Philadelphia
-
Cox, D. D., S. John. 1997. SDO: A statistical method for global optimization. N. M. Alexandrov, M. Y. Hussaini, eds. Multidisciplinary Design Optimization: State of the Art. SIAM, Philadelphia, 315-329.
-
(1997)
Multidisciplinary Design Optimization: State of the Art
, pp. 315-329
-
-
Cox, D.D.1
John, S.2
-
10
-
-
33746058237
-
Streamlining lead discovery by aligning in silico and high-throughput screening
-
DOI 10.1016/j.cbpa.2006.06.022, PII S136759310600086X, Next-Generation Therapeutics
-
Davies, J. W., M. Glick, J. Jenkins. 2006. Streamlining lead discovery by aligning in silico and high-throughput screening. Current Opinion Chemical Biol. 10(4) 343-351. (Pubitemid 44080652)
-
(2006)
Current Opinion in Chemical Biology
, vol.10
, Issue.4
, pp. 343-351
-
-
Davies, J.W.1
Glick, M.2
Jenkins, J.L.3
-
11
-
-
57149126648
-
Active learning for high throughput screening
-
Lecture Notes in Computer Science, Springer, Berlin
-
De Grave, K., J. Ramon, L. De Raedt. 2008. Active learning for high throughput screening. Discovery Science. Lecture Notes in Computer Science, Vol. 5255. Springer, Berlin, 185-196.
-
(2008)
Discovery Science
, vol.5255
, pp. 185-196
-
-
De Grave, K.1
Ramon, J.2
De Raedt, L.3
-
12
-
-
60749099410
-
Comparing two systems: Beyond common random numbers
-
IEEE Computer Society, Washington, DC
-
Ehrlichman, S. M. T., S. G. Henderson. 2008. Comparing two systems: Beyond common random numbers. Proc. 40th Winter Simul. Conf., IEEE Computer Society, Washington, DC, 245-251.
-
(2008)
Proc. 40th Winter Simul. Conf.
, pp. 245-251
-
-
Ehrlichman, S.M.T.1
Henderson, S.G.2
-
13
-
-
79961084380
-
Learning with dynamic programming
-
J. J. Cochran, L. A. Cox Jr., P. Keskinocak, J. P. Kharoufeh, J. C. Smith, eds, John Wiley & Sons, New York
-
Frazier, P. I. 2011. Learning with dynamic programming. J. J. Cochran, L. A. Cox Jr., P. Keskinocak, J. P. Kharoufeh, J. C. Smith, eds. Wiley Encyclopedia of Operations Research and Management Science. John Wiley & Sons, New York.
-
(2011)
Wiley Encyclopedia of Operations Research and Management Science
-
-
Frazier, P.I.1
-
14
-
-
55549135706
-
A knowledge-gradient policy for sequential information collection
-
Frazier, P. I., W. B. Powell, S. Dayanik. 2008. A knowledge-gradient policy for sequential information collection. SIAM J. Control Optim. 47(5) 2410-2439.
-
(2008)
SIAM J. Control Optim.
, vol.47
, Issue.5
, pp. 2410-2439
-
-
Frazier, P.I.1
Powell, W.B.2
Dayanik, S.3
-
15
-
-
70449498873
-
The knowledgegradient policy for correlated normal rewards
-
Frazier, P. I., W. B. Powell, S. Dayanik. 2009. The knowledgegradient policy for correlated normal rewards. INFORMS J. Comput. 21(4) 599-613.
-
(2009)
INFORMS J. Comput.
, vol.21
, Issue.4
, pp. 599-613
-
-
Frazier, P.I.1
Powell, W.B.2
Dayanik, S.3
-
16
-
-
33947485697
-
A mathematical contribution to structure-activity studies
-
Free, S. M., W. J. Wilson. 1964. A mathematical contribution to structure-activity studies. J. Medicinal Chemistry 7(4) 395-399.
-
(1964)
J. Medicinal Chemistry
, vol.7
, Issue.4
, pp. 395-399
-
-
Free, S.M.1
Wilson, W.J.2
-
17
-
-
38549144446
-
Simulation allocation for determining the best design in the presence of correlated sampling
-
Fu, M. C., J.-Q. Hu, C.-H. Chen, X. Xiong. 2007. Simulation allocation for determining the best design in the presence of correlated sampling. INFORMS J. Comput. 19(1) 101-111.
-
(2007)
INFORMS J. Comput.
, vol.19
, Issue.1
, pp. 101-111
-
-
Fu, M.C.1
Hu, J.-Q.2
Chen, C.-H.3
Xiong, X.4
-
18
-
-
0004012196
-
-
2nd ed. CRC Press, Boca Ration, FL
-
Gelman, A. B., J. B. Carlin, H. S. Stern, D. B. Rubin. 2004. Bayesian Data Analysis, 2nd ed. CRC Press, Boca Ration, FL.
-
(2004)
Bayesian Data Analysis
-
-
Gelman, A.B.1
Carlin, J.B.2
Stern, H.S.3
Rubin, D.B.4
-
19
-
-
0033959235
-
Quantitative structure-property relationships in pharmaceutical research - Part 1
-
DOI 10.1016/S1461-5347(99)00214-X, PII S146153479900214X
-
Grover, M., B. Singh, M. Bakshi, S. Singh. 2000. Quantitative structure-property relationships in pharmaceutical research-Part 1. Pharmaceutical Sci. Tech. Today 3(1) 28-35. (Pubitemid 30066492)
-
(2000)
Pharmaceutical Science and Technology Today
, vol.3
, Issue.1
, pp. 28-35
-
-
Grover, M.1
Singh, B.2
Bakshi, M.3
Singh, S.4
-
20
-
-
0030590294
-
Bayesian look ahead one-stage sampling allocations for selection of the best population
-
DOI 10.1016/0378-3758(95)00169-7
-
Gupta, S. S., K. J. Miescke. 1996. Bayesian look ahead one-stage sampling allocations for selection of the best population. J. Statist. Planning Inference 54(2) 229-244. (Pubitemid 126161097)
-
(1996)
Journal of Statistical Planning and Inference
, vol.54
, Issue.2
, pp. 229-244
-
-
Gupta, S.S.1
Miescke, K.J.2
-
21
-
-
0040914011
-
P-Analysis: A method for the correlation of biological activity and chemical structure
-
Hansch, C., T. Fujita. 1964. p-Analysis: A method for the correlation of biological activity and chemical structure. J. Amer. Chemical Soc. 86 1616-1626.
-
(1964)
J. Amer. Chemical Soc.
, vol.86
, pp. 1616-1626
-
-
Hansch, C.1
Fujita, T.2
-
23
-
-
33644791173
-
Global optimization of stochastic black-box systems via sequential kriging meta-models
-
DOI 10.1007/s10898-005-2454-3
-
Huang, D., T. T. Allen, W. I. Notz, N. Zeng. 2006. Global optimization of stochastic black-box systems via sequential Kriging meta-models. J. Global Optim. 34(3) 441-466. (Pubitemid 43352177)
-
(2006)
Journal of Global Optimization
, vol.34
, Issue.3
, pp. 441-466
-
-
Huang, D.1
Allen, T.T.2
Notz, W.I.3
Zeng, N.4
-
24
-
-
0000561424
-
Efficient Global Optimization of Expensive Black-Box Functions
-
Jones, D. R., M. Schonlau, W. J. Welch. 1998. Efficient global optimization of expensive black-box functions. J. Global Optim. 13(4) 455-492. (Pubitemid 128507405)
-
(1998)
Journal of Global Optimization
, vol.13
, Issue.4
, pp. 455-492
-
-
Jones, D.R.1
Schonlau, M.2
Welch, W.J.3
-
25
-
-
20444410410
-
Virtual screening of molecular databases using a support vector machine
-
DOI 10.1021/ci049641u
-
Jorissen, R. N., M. K. Gilson. 2005. Virtual screening of molecular databases using a support vector machine. J. Chemical Inform. Modeling 45(3) 549-561. (Pubitemid 40795161)
-
(2005)
Journal of Chemical Information and Modeling
, vol.45
, Issue.3
, pp. 549-561
-
-
Jorissen, R.N.1
Gilson, M.K.2
-
27
-
-
0017707946
-
Application of the Free Wilson technique to structurally related series of homologues. Quantitative structure activity relationship studies of narcotic analgetics
-
DOI 10.1021/jm00221a012
-
Katz, R., S. F. Osborne, F. Ionescu. 1977. Application of the Free-Wilson technique to structurally related series of homologues: Quantitative structure-activity relationship studies of narcotic analgetics. J. Medicinal Chemistry 20(11) 1413-1419. (Pubitemid 8209550)
-
(1977)
Journal of Medicinal Chemistry
, vol.20
, Issue.11
, pp. 1413-1419
-
-
Katz, R.1
Osborne, S.F.2
Ionescu, F.3
-
28
-
-
77950495137
-
Selecting the best system
-
S. G. Henderson, B. L. Nelson, eds, Elsevier, Amsterdam
-
Kim, S.-H., B. L. Nelson. 2006. Selecting the best system. S. G. Henderson, B. L. Nelson, eds. Handbooks in Operations Research and Management Science: Simulation, Vol. 13. Elsevier, Amsterdam, 501-534.
-
(2006)
Handbooks in Operations Research and Management Science: Simulation
, vol.13
, pp. 501-534
-
-
Kim, S.-H.1
Nelson, B.L.2
-
29
-
-
0346963698
-
A fully sequential procedure for indifference-zone selection in simulation
-
Kim, S.-H., B. L. Nelson. 2001. A fully sequential procedure for indifference-zone selection in simulation. ACM Trans. Model. Comput. Simul. 11(3) 251-273.
-
(2001)
ACM Trans. Model. Comput. Simul.
, vol.11
, Issue.3
, pp. 251-273
-
-
Kim, S.-H.1
Nelson, B.L.2
-
32
-
-
84998710865
-
A new method of locating the maximum of an arbitrary multipeak curve in the presence of noise
-
Kushner, H. J. 1964. A new method of locating the maximum of an arbitrary multipeak curve in the presence of noise. J. Basic Engrg. 86(1) 97-106.
-
(1964)
J. Basic Engrg.
, vol.86
, Issue.1
, pp. 97-106
-
-
Kushner, H.J.1
-
33
-
-
70449504176
-
On Bayesian methods for seeking the extremum
-
in Russian
-
Močkus, J. 1972. On Bayesian methods for seeking the extremum. Automatics Comp. 4(1) 53-62 (in Russian).
-
(1972)
Automatics Comp.
, vol.4
, Issue.1
, pp. 53-62
-
-
Močkus, J.1
-
34
-
-
0342813049
-
The application of Bayesian methods for seeking the extremum
-
L. C. W. Dixon, G. P. Szegö, eds, North-Holland, Amsterdam
-
Močkus, J., V. Tiesis, A. Zilinskas. 1978. The application of Bayesian methods for seeking the extremum. L. C. W. Dixon, G. P. Szegö, eds. Towards Global Optimisation, Vol. 2. North-Holland, Amsterdam, 117-129.
-
(1978)
Towards Global Optimisation
, vol.2
, pp. 117-129
-
-
Močkus, J.1
Tiesis, V.2
Zilinskas, A.3
-
37
-
-
0001338090
-
-
Using common random numbers for indifference-zone selection and multiple comparisons in simulation
-
Nelson, B. L., F. J. Matejcik. 1995. Using common random numbers for indifference-zone selection and multiple comparisons in simulation. Management Sci. 41(12) 1935-1945.
-
(1995)
Management Sci.
, vol.41
, Issue.12
, pp. 1935-1945
-
-
Nelson, B.L.1
Matejcik, F.J.2
-
38
-
-
44949281687
-
The approximation of generalized stochastic gradients of random regular functions
-
Perevozchikov, A. G. 1991. The approximation of generalized stochastic gradients of random regular functions. Comput. Math. Math. Phys. 31(5) 28-33.
-
(1991)
Comput. Math. Math. Phys.
, vol.31
, Issue.5
, pp. 28-33
-
-
Perevozchikov, A.G.1
-
41
-
-
0024112727
-
A global search method for optimizing nonlinear systems
-
Stuckman, B. E. 1988. A global search method for optimizing nonlinear systems. IEEE Trans. Systems, Man Cybernetics 18(6) 965-977.
-
(1988)
IEEE Trans. Systems, Man Cybernetics
, vol.18
, Issue.6
, pp. 965-977
-
-
Stuckman, B.E.1
-
42
-
-
0346271770
-
Discrete-event simulation optimization using ranking, selection, and multiple comparison procedures: A survey
-
Swisher, J. R., S. H. Jacobson, E. Yücesan. 2003. Discrete-event simulation optimization using ranking, selection, and multiple comparison procedures: A survey. ACM Trans. Model. Comput. Simul. 13(2) 134-154.
-
(2003)
ACM Trans. Model. Comput. Simul.
, vol.13
, Issue.2
, pp. 134-154
-
-
Swisher, J.R.1
Jacobson, S.H.2
Yücesan, E.3
-
43
-
-
84899022519
-
Active learning in the drug discovery process
-
T. G. Dietterich, S. Becker, Z. Ghahramani, eds, MIT Press, Cambridge, MA
-
Warmuth, M. K., G. Ratsch, M. Mathieson, J. Liao, C. Lemmen. 2002. Active learning in the drug discovery process. T. G. Dietterich, S. Becker, Z. Ghahramani, eds. Advances in Neural Information Processing Systems. MIT Press, Cambridge, MA, 1449-1456.
-
(2002)
Advances in Neural Information Processing Systems
, pp. 1449-1456
-
-
Warmuth, M.K.1
Ratsch, G.2
Mathieson, M.3
Liao, J.4
Lemmen, C.5
-
44
-
-
0037365194
-
Active learning with support vector machines in the drug discovery process
-
Warmuth, M. K., J. Liao, G. Ratsch, M. Mathieson, S. Putta, C. Lemmen. 2003. Active learning with support vector machines in the drug discovery process. J. Chemical Inform. Comput. Sci. 43(2) 667-673.
-
(2003)
J. Chemical Inform. Comput. Sci.
, vol.43
, Issue.2
, pp. 667-673
-
-
Warmuth, M.K.1
Liao, J.2
Ratsch, G.3
Mathieson, M.4
Putta, S.5
Lemmen, C.6
-
45
-
-
0008612351
-
Using common random numbers and control variates in multiple-comparison procedures
-
Yang, W. C.-N., B. L. Nelson. 1991. Using common random numbers and control variates in multiple-comparison procedures. Oper. Res. 39(4) 583-591.
-
(1991)
Oper. Res.
, vol.39
, Issue.4
, pp. 583-591
-
-
Yang, W.C.-N.1
Nelson, B.L.2
|