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7 research outputs found
Neighborhood Behavior of in Silico Structural Spaces with Respect to in Vitro Activity Spaces−A Novel Understanding of the Molecular Similarity Principle in the Context of Multiple Receptor Binding Profiles
Author
Barnard J. M.
Cramer R. D.
+21 more
Dixon S. L.
Dixon S. L.
Gallop M. A.
Gordon E. M.
Horvath D.
Horvath D.
Jean T.
Kubiny H.
Makara M. G
Martin E. J.
Matter H
Matter H.
Molecular Similarity
Oprea T. I.
Patterson D. E.
Poulain R.
Poulain R.
Pötter T.
Todeschini R.
Weinstein J. N.
Willett P.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Use of a semi-empirical topological method to predict the chromatographic retention of branched alkenes
Author
A. Bruchmann
A. Voelkel
+23 more
A.J. Lubeck
A.J. Stone
B. S. Junkes
Ch. Duvenbeck
F. Khorasheh
G. Bergman
H. Kubiny
J.J.P. Stewart
J.R. Chrétien
J.R. Chrétien
L. Soják
L. Soják
N. Dimov
N. Dimov
R. A. Yunes
R. D. M. C. Amboni
R. Kaliszan
S. Boneva
S. Muresan
S.H. Hilal
V. E. F. Heinzen
V.E.F. Heinzen
Z. Hu
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Recursive Random Forests Enable Better Predictive Performance and Model Interpretation than Variable Selection by LASSO
Author
Baumann K.
Bisgin H.
+49 more
Bondell H. D.
Boverhof D. R.
Breiman L.
Chang C.-C.
Chang Y.
Davis A. P.
Diaz-Uriarte R.
Dix D. J.
Eklund M.
Friedman J. H.
Genuer R.
González M. P.
Granitto P. M.
Grömping U.
Hansch C.
Hassan S.
Hawkins D. M.
Hui-Lin Ge
Hutter M. C.
Johnson S. R.
Kiralj R.
Kubiny H.
Kubinyi H.
Liaw A.
Lu F.
Neves H. H. R.
Penzotti J. E.
Savin I.
Sedykh A.
Strobl C.
Svetnik V.
Tang H.
Tibshirani R.
Tropsha A.
Tropsha A.
Wu X.
Xiang-Wei Zhu
Xue L.
Yan-Jun Xin
Yasri A.
Young S. S.
Yuan Z.
Zhang L. Y.
Zheng W. F.
Zhu H.
Zhu H.
Zhu H.
Zhu X.-W.
Zhu X.-W.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Review of the quantitative structure–activity relationship modelling methods on estimation of formation constants of macrocyclic compounds with different guest molecules
Author
Ahmadi S.
Ariga K.
+28 more
Balaz S.
Beck M.
Broto P.
Davies D.M.
Douhal A.
Duchene D.
Ghasemi J.B.
Ghasemi J.B.
Guo Q.X.
Guo Q.X.
Guo Q.X.
Hardle W.
Hart P.
Hotje H.D.
Ivanciuc O.
J. B. Ghasemi
Jiménez V.
Klein C.T.
Kubiny H.
Liu L.
M. K. Rofouei
M. Salahinejad
Pérez-Garrido A.
Pérez-Garrido A.
Schuurmann G.
Skórka M.
Solov'ev V.P.
Steed J.W.
Publication venue
'Informa UK Limited'
Publication date
Field of study
No full text
Crossref
Fuzzy Tricentric Pharmacophore Fingerprints. 1. Topological Fuzzy Pharmacophore Triplets and Adapted Molecular Similarity Scoring Schemes
Author
Adam M
Altschul S. F
+32 more
Barreca M. L.
Bernacki K.
Christensena J. G.
Csizmadia F.
For
Franke L.
Geney R.
Güner O. F.
Hann M. M.
Hert J.
Horvath D.
Horvath D.
Horvath D.
Horvath D.
Horvath D.
Horvath D.
Ivanov A. A.
Koenig M
Krejsa C. M.
Kubiny
Low C. M.
Makara M. G
Mason J. S.
Menard J. P.
Oloff S.
Pickett S. D.
Rolland C.
Seifert M. H. J
Sutherland J. J.
Sutherland J. J.
Vojkovsky T.
Willett P.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Multivariate Regression Outperforms Several Robust Architectures of Neural Networks in QSAR Modeling
Author
Amić D.
Andrea T. A.
+45 more
Aoyama T.
Bono Lučić
Brown S. D.
Burns J. A.
Camilleri P.
Cramer R. D. I.
Hansch C
Hansch C.
Hansch C.
Karelson M.
Katritzky A. R.
Katritzky A. R.
Kier L. B.
Kovalishyn V. V.
Kubiny H.
Kubinyi H
Kubota T.
Liu Q.
Livingstone D. J.
Lučić B.
Lučić B.
Lučić B.
Lučić B.
Lučić B.
Maddalena D. J.
Nenad Trinajstić
Peterson K. L
Pogliani L
Pogliani L
Quantitative Structure−Activity Relationships
Randić M
Randić M
Randić M.
Randić M.
Rogers D.
Selwood D. L.
Sexton W. A.
So S.-S.
So S.-S.
Tetko I. V.
Trinajstić N.
van de Waterbeemd H.
van de Waterbeemd H.
Yoshimoto M.
Zupan J.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Novel Peptide-Specific Quantitative Structure–Activity Relationship (QSAR) Analysis Applied to Collagen IV Peptides with Antiangiogenic Activity
Author
Aleksander S. Popel
Arnaoutova I.
+43 more
Blankley C.
Cano Mdel V.
Corban G. Rivera
Dixon S. L.
Doytchinova I. A.
Dudek A. Z.
Eikesdal H. P.
Elena V. Rosca
Finn P.
Folkman J.
Folkman J.
Grant M.
Güner O. F.
Hansch C.
Hawkins D. M.
Jacob E. Koskimaki
Joel S. Bader
Jones D. T.
Kalluri R.
Kamphaus G. D.
Karagiannis E. D.
Karagiannis E. D.
Karagiannis E. D.
Karagiannis E. D.
Karagiannis E. D.
Khoshnoodi J.
Koskimaki J. E.
Koskimaki J. E.
Kubiny H.
Lin Z. H.
Maeshima Y.
Maeshima Y.
Mason J. S.
Mundel T. M.
Niranjan B. Pandey
Nyberg P.
Nyberg P.
O’Reilly M. S.
Rosca E. V.
Schneidman-Duhovny D.
Tibshirani R.
Tibshirani R.
Zhou P.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref