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Volumn 51, Issue 10, 2011, Pages 2496-2506

Introduction of the conditional correlated Bernoulli model of similarity value distributions and its application to the prospective prediction of fingerprint search performance

Author keywords

[No Author keywords available]

Indexed keywords

DISTRIBUTED DATABASE SYSTEMS; DISTRIBUTION FUNCTIONS; FORECASTING; MOLECULES; SEARCH ENGINES;

EID: 80054882829     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci2003472     Document Type: Review
Times cited : (15)

References (20)
  • 1
    • 77649220192 scopus 로고    scopus 로고
    • Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation
    • Geppert, H.; Vogt, M.; Bajorath, J. Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation J. Chem. Inf. Model. 2010, 50, 205-216
    • (2010) J. Chem. Inf. Model. , vol.50 , pp. 205-216
    • Geppert, H.1    Vogt, M.2    Bajorath, J.3
  • 4
    • 34247216044 scopus 로고    scopus 로고
    • Introduction of an information-theoretic method to predict recovery rates of active compounds for Bayesian in silico screening: Theory and screening trials
    • DOI 10.1021/ci600418u
    • Vogt, M.; Bajorath, J. Introduction of an Information-Theoretic Method to Predict Recovery Rates of Active Compounds for Bayesian in Silico Screening: Theory and Screening Trials J. Chem. Inf. Model. 2007, 47, 337-341 (Pubitemid 46615938)
    • (2007) Journal of Chemical Information and Modeling , vol.47 , Issue.2 , pp. 337-341
    • Vogt, M.1    Bajorath, J.2
  • 5
    • 37849012382 scopus 로고    scopus 로고
    • Introduction of a Generally Applicable Method to Estimate Retrieval of Active Molecules for Similarity Searching using Fingerprints
    • Vogt, M.; Bajorath, J. Introduction of a Generally Applicable Method to Estimate Retrieval of Active Molecules for Similarity Searching using Fingerprints ChemMedChem 2007, 2, 1311-1320
    • (2007) ChemMedChem , vol.2 , pp. 1311-1320
    • Vogt, M.1    Bajorath, J.2
  • 6
    • 45749116266 scopus 로고    scopus 로고
    • Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping
    • Muchmore, S. W.; Debe, D. A.; Metz, J. T.; Brown, S. P.; Martin, Y. C.; Hajduk, P. J. Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping J. Chem. Inf. Model. 2008, 48, 941-948
    • (2008) J. Chem. Inf. Model. , vol.48 , pp. 941-948
    • Muchmore, S.W.1    Debe, D.A.2    Metz, J.T.3    Brown, S.P.4    Martin, Y.C.5    Hajduk, P.J.6
  • 7
    • 79952273043 scopus 로고    scopus 로고
    • A Unified Probabilistic Framework for Ligand- and Structure-Based Virtual Screening
    • Swann, S. L.; Brown, S. P.; Muchmore, S. W.; Patel, H.; Martin, Y. C.; Hajduk, P. A Unified Probabilistic Framework for Ligand- and Structure-Based Virtual Screening J. Med. Chem. 2011, 54, 1223-1233
    • (2011) J. Med. Chem. , vol.54 , pp. 1223-1233
    • Swann, S.L.1    Brown, S.P.2    Muchmore, S.W.3    Patel, H.4    Martin, Y.C.5    Hajduk, P.6
  • 8
    • 78049429864 scopus 로고    scopus 로고
    • When Is Chemical Similarity Significant? the Statistical Distribution of Chemical Similarity Scores and Its Extreme Values
    • Baldi, P.; Nasr, R. When Is Chemical Similarity Significant? The Statistical Distribution of Chemical Similarity Scores and Its Extreme Values J. Chem. Inf. Model. 2010, 50, 1205-1222
    • (2010) J. Chem. Inf. Model. , vol.50 , pp. 1205-1222
    • Baldi, P.1    Nasr, R.2
  • 9
    • 80051969454 scopus 로고    scopus 로고
    • Accelrys: San Diego, CA.
    • MACCS Structural Keys; Accelrys: San Diego, CA, 2011.
    • (2011) MACCS Structural Keys
  • 11
    • 0000354596 scopus 로고
    • On the Ratio of Two Correlated Normal Random Variables
    • Hinkley, D. V. On the Ratio of Two Correlated Normal Random Variables Biometrika 1969, 56, 635-639
    • (1969) Biometrika , vol.56 , pp. 635-639
    • Hinkley, D.V.1
  • 12
    • 33947547350 scopus 로고
    • Ratios of Normal Variables and Ratios of Sums of Uniform Variables
    • George Marsaglia, G. Ratios of Normal Variables and Ratios of Sums of Uniform Variables J. Am. Stat. Assoc. 1965, 60, 193-204
    • (1965) J. Am. Stat. Assoc. , vol.60 , pp. 193-204
    • George Marsaglia, G.1
  • 13
    • 0031191630 scopus 로고    scopus 로고
    • The use of the area under the ROC curve in the evaluation of machine learning algorithms
    • PII S0031320396001422
    • Bradley, A. P. The Use of the Area under the ROC Curve for the Evaluation of Machine Learning Algorithms Pattern Recognit. 1997, 30, 1145-1159 (Pubitemid 127406521)
    • (1997) Pattern Recognition , vol.30 , Issue.7 , pp. 1145-1159
    • Bradley, A.P.1
  • 14
    • 13844312649 scopus 로고    scopus 로고
    • ZINC - A free database of commercially available compounds for virtual screening
    • DOI 10.1021/ci049714+
    • Irwin, J. J.; Shoichet, B. K. ZINC-A Free Database of Commercially Available Compounds for Virtual Screening J. Chem. Inf. Model. 2005, 45, 177-182 (Pubitemid 40736970)
    • (2005) Journal of Chemical Information and Modeling , vol.45 , Issue.1 , pp. 177-182
    • Irwin, J.J.1    Shoichet, B.K.2
  • 15
    • 77952772341 scopus 로고    scopus 로고
    • Extended-Connectivity Fingerprints
    • Rogers, D.; Hahn, M. Extended-Connectivity Fingerprints J. Chem. Inf. Model. 2010, 50, 742-754
    • (2010) J. Chem. Inf. Model. , vol.50 , pp. 742-754
    • Rogers, D.1    Hahn, M.2
  • 16
    • 0342645331 scopus 로고    scopus 로고
    • TGD, TGT. In; Chemical Computing Group Inc. Montreal, Quebec, Canada.
    • TGD, TGT. In MOE (Molecular Operating Environment); Chemical Computing Group Inc.: Montreal, Quebec, Canada, 2009.
    • (2009) MOE (Molecular Operating Environment)
  • 17
    • 33646855259 scopus 로고    scopus 로고
    • student ed. Accelrys, Inc. San Diego, CA.
    • Pipeline Pilot, student ed.; Accelrys, Inc.: San Diego, CA, 2009.
    • (2009) Pipeline Pilot
  • 18
    • 0003233889 scopus 로고
    • One-Sided Confidence Contours for Probability Distribution Functions
    • Birnbaum, Z. W.; Tingey, F. H. One-Sided Confidence Contours for Probability Distribution Functions Ann. Math. Stat. 1951, 22, 592-596
    • (1951) Ann. Math. Stat. , vol.22 , pp. 592-596
    • Birnbaum, Z.W.1    Tingey, F.H.2
  • 19
    • 34548150135 scopus 로고    scopus 로고
    • Comparison of 2D Fingerprint Methods for Multiple-Template Similarity Searching on Compound Activity Classes of Increasing Structural Diversity
    • Tovar, A.; Eckert, H.; Bajorath, J. Comparison of 2D Fingerprint Methods for Multiple-Template Similarity Searching on Compound Activity Classes of Increasing Structural Diversity ChemMedChem 2007, 2, 208-217
    • (2007) ChemMedChem , vol.2 , pp. 208-217
    • Tovar, A.1    Eckert, H.2    Bajorath, J.3
  • 20
    • 80054894913 scopus 로고    scopus 로고
    • The Scala Programming Language. (accessed Aug 1).
    • The Scala Programming Language. http://www.scala-lang.org/ (accessed Aug 1, 2011).
    • (2011)


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