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10 research outputs found
Anatomy of Fingerprint Search Calculations on Structurally Diverse Sets of Active Compounds
Author
Florence L. Stahura
Jeffrey W. Godden
Jürgen Bajorath
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Site-Specific Recognition by an Isolated DNA-Binding Domain of the Sine Oculis Protein †
Author
Florence L. Stahura
Michael C. Mossing
Tony R. Hazbun
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
Molecular Similarity Analysis and Virtual Screening by Mapping of Consensus Positions in Binary-Transformed Chemical Descriptor Spaces with Variable Dimensionality
Author
Agrafiotis D. K.
Agrafiotis D. K.
+29 more
Bajorath J
Bajorath J
Brown R. D.
Duca J. S.
Florence L. Stahura
Gillet V. J.
Godden J. W.
Godden J. W.
Godden J. W.
Hopfinger A. J.
Jeffrey W. Godden
John R. Furr
Jürgen Bajorath
Labute P.
Ling Xue
Livingstone D. J
Mason J. S.
McGregor M. J.
Pearlman R. S.
Pearlman R. S.
Rusinko A.
Sadowski J
Stahura F. L.
Willett P.
Xie D.
Xue L.
Xue L.
Xue L.
Xue L.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Distinguishing between Natural Products and Synthetic Molecules by Descriptor Shannon Entropy Analysis and Binary QSAR Calculations
Author
Ajay
Brown R. D
+19 more
Brown R. D.
Florence L. Stahura
Gao H.
Gao H.
Gasteiger J.
Glen W. G.
Godden J. W.
Henkel T.
Jeffrey W. Godden
Jürgen Bajorath
Kier L. B
Labute P.
Ling Xue
Matter H
Matter H.
McGregor M. J.
Petitjean M
Sadowski J.
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
Variability of Molecular Descriptors in Compound Databases Revealed by Shannon Entropy Calculations
Author
Ajay
Balaban A. T
+19 more
Balaban A. T
Brown R. D
Brown R. D.
Bures M. G.
Florence L. Stahura
Gasteiger J.
Jeffrey W. Godden
Jürgen Bajorath
Kier L. B
Martin E. J.
Mason J. S.
Matter H
Matter H.
McGregor M. J.
Rusinko A.
Sadowski J.
Willett P
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
Mini-fingerprints Detect Similar Activity of Receptor Ligands Previously Recognized Only by Three-Dimensional Pharmacophore-Based Methods
Author
Barnard J. M
Bradley E. K.
+25 more
Brown R. D.
Brown R. D.
Florence L. Stahura
Godden J. W.
Gorse D.
Greene J.
Jeffrey W. Godden
Jürgen Bajorath
Ling Xue
Mason J. S.
Mason J. S.
Mason J. S.
Mason J. S.
Matter H
Matter H.
McGregor M. J.
McGregor M. J.
Patterson D. E.
Pickett S. D.
Schuffenhauer 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
Median Partitioning: A Novel Method for the Selection of Representative Subsets from Large Compound Pools
Author
Agrafiotis D. K
Agrafiotis D. K
+38 more
Balaban A. T
Barnard J. M.
Bayley M. J.
Carhart R. E.
Clark R. D.
Cummins D. J.
Douglas B. Kitchen
E. James Schermerhorn
Florence L. Stahura
Forrest S.
Friedman J. A
Gasteiger J.
Glen W. G.
Godden J. W.
Godden J. W.
Hall L. H.
Hann M.
Higgs R. E.
Holliday J. D.
Jeffrey W. Godden
Jürgen Bajorath
Labute P
Ling Xue
Lipinski C. A.
Martin Y. C
Muegge I.
Pearlman R. S.
Rhodes N.
Rusinko A.
Shemetulskis N. E.
Shemetulskis N. E.
Snarey M.
Trepalin S. V.
Ward J. H
Willett P
Xue L.
Xue L.
Xue L.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref