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6 research outputs found
Evaluation of Descriptors and Mini-Fingerprints for the Identification of Molecules with Similar Activity
Author
Brown R. D
Brown R. D.
+15 more
Forrest S.
Gasteiger J.
Glen W. G.
Jeffrey W. Godden
Jürgen Bajorath
Kier L. B
Labute P.
Ling Xue
McGregor M. J.
Petitjean M
Sanatvy M.
Willett P.
Xue L.
Xue L.
Xue L.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Profile Scaling Increases the Similarity Search Performance of Molecular Fingerprints Containing Numerical Descriptors and Structural Keys
Author
Bajorath J
Bajorath J
+21 more
Brown R. D.
Florence L. Stahura
Godden J. W.
Godden J. W.
Godden J. W.
Godden J. W.
Holliday J. D.
Jeffrey W. Godden
Jürgen Bajorath
Ling Xue
Mason J. S.
Matter H.
McGregor M. J.
McGregor M. J.
Sanatvy M.
Willett P.
Xue L.
Xue L.
Xue L.
Xue L.
Xue L.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Molecular Descriptors for Effective Classification of Biologically Active Compounds Based on Principal Component Analysis Identified by a Genetic Algorithm
Author
Balaban A. T
Balaban A. T
+28 more
Barnard J. M.
Brown R. D
Brown R. D.
Brown R. D.
Bures M. G.
Clark D. E.
Forrest S
Gasteiger J.
Gillett V. J.
Glen W. G.
Hodes L
Jürgen Bajorath
Kier L. B
Labute P.
Ling Xue
Mason J. S.
Matter H
Matter H.
McGregor M. J.
Petitjean M
Reynolds C. H.
Rusinko A.
Sanatvy M.
Shemetulskis N. E.
Willett P
Willett P.
Xue L.
Xue L.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Accurate Partitioning of Compounds Belonging to Diverse Activity Classes
Author
Bajorath J
Barnard J. M.
+28 more
Bayley M. J.
Brown R. D.
Chapman
Chen X.
Comprehensive Medicinal Chemistry Database
Forrest S.
Gasteiger J.
Glen W. G.
Jarvis R. A.
Kier L. B
Labute P
Livingstone D. J
Mason J. S.
McGregor M. J.
Molecular Operating Environment
Pearlman R. S.
Petitjean M
Sanatvy M.
Schnur D
Synthline Drug Database STN
Ward J. H
Wild D. J.
Wildman S. A.
Willett P.
Xue L.
Xue L.
Xue L.
Xue L.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Similarity Search Profiling Reveals Effects of Fingerprint Scaling in Virtual Screening
Author
Bajorath J
Bajorath J
+22 more
Cramer R. D.
Edgar S. J.
Florence L. Stahura
Gillet V. J.
Gillet V. J.
Godden J. W.
Godden J. W.
Holliday J. D.
Jürgen Bajorath
Ling Xue
Martin Y. C.
Martin Y. C.
Merlot C.
Salim N.
Sanatvy M.
Shemetulskis N. E.
Sheridan R. P.
Wang R.
Xue L.
Xue L.
Xue L.
Xue L.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Design and Evaluation of a Molecular Fingerprint Involving the Transformation of Property Descriptor Values into a Binary Classification Scheme
Author
Bajorath J
Basak S. C.
+33 more
Bradley E. K.
Brown R. D.
Florence L. Stahura
Flower D. R
Gasteiger J.
Godden J. W.
Godden J. W.
Godden J. W.
Godden J. W.
Godden J. W.
Hall L. H.
Holliday J. D.
Jeffrey W. Godden
Jürgen Bajorath
Labute P
Ling Xue
Mason J. S.
Mason J. S.
Matter H.
McGregor M. J.
McGregor M. J.
Petitjean M
Sanatvy M.
Stahura F. L.
Wildman S. A.
Willett P.
Xue L.
Xue L.
Xue L.
Xue L.
Xue L.
Xue L.
Xue L.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref