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36 research outputs found
Algorithm for Advanced Canonical Coding of Planar Chemical Structures That Considers Stereochemical and Symmetric Information
Author
Abe H.
Ash S.
+23Â more
Bremser W
Canonicalizer
Faulon J.
Faulon J.-L.
Hopcroft J. E.
InChi
More
Morgan H. L
Ouyang Z.
Plavšić D.
Satoh H.
Satoh H.
Satoh H.
Satoh H.
Satoh H.
Weininger D.
Weininger D.
Weininger D. II.
Weininger D. SMILES
Wiswesser W. J
Wiswesser W. J
Wiswesser W. J.
Wong H.-W.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
SYBYL Line Notation (SLN):  A Versatile Language for Chemical Structure Representation â€
Author
Dr R.
Gregory B. Smith
+6Â more
Lynch M. F.
Malcolm A. Cline
R. Webster Homer
Sheila Ash
Tad Hurst
Weininger D. J. SMILES
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
A Web-Based 3D-Database Pharmacophore Searching Tool for Drug Discovery
Author
Allen F. H.
Beusen D. D.
+28Â more
Brown R. D.
Brown R. D.
Ertl P.
Gasteiger J.
Greene J.
Greenidge P. A.
Gund P
Hurst T.
Jones G.
Martin Y. C.
Milne G. W. A.
Moock T. E.
Murrall N. W.
Nicklaus M. C.
Pickett S. D.
Sadowski J.
Shaomeng Wang
Van Drie J. H.
Wang R.
Wang S.
Wang T.
Wang X.
Weininger D.
Weininger D. SMILES
Weininger D. SMILES
Willett P
Willett P
Xueliang Fang
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Modular Chemical Descriptor Language (MCDL): Composition, Connectivity, and Supplementary Modules
Author
Agarwal K. K.
Ash S.
+18Â more
Balaban A. T.
Bresmer W.
Dalby A.
Dietz A
Fujita S.
Herndon W. C.
Hu C.-Y.
International Union
Jochum C.
Karabunarliev S.
Morgan H. L
Randic M
Shelley C. A.
Strokov I
Weininger D.
Weininger D. SMILES
Wipke W. T.
Wiswesser W. J.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Microbial Pathway Prediction:  A Functional Group Approach
Author
Bo Kyeng Hou
Csizmadia F. J
+17Â more
Ellis L. B. M.
Greene N.
Judson P. N
Judson P. N.
Kanehisa M.
Klopman G.
Klopman G.
Klopman G.
Klopman G.
Klopman G.
Langowski J. J.
Lawrence P. Wackett
Long A
Lynda B. M. Ellis
Talafous J.
Weininger D.
Weininger D. SMILES
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Phytochemical Databases of Chinese Herbal Constituents and Bioactive Plant Compounds with Known Target Specificities
Author
Bensky D.
Dalby A.
+11Â more
Duke J. A.
Giles P. M.
Hsu H.-Y.
Huang K.-C.
Leung S.
Polya G.
Rhodes P. H.
Sweet D. V.
Weininger D. SMILES A
Yan X.
Zhu Y.-P.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Encoding of Polycyclic Si-Containing Molecules for Determining Species Uniqueness in Automated Mechanism Generation
Author
Babai L.
Blair J.
+27Â more
Broadbelt L. J.
Broadbelt L. J.
Corey E. J.
Downs G. M.
Faulon J.-L.
Gasteiger J.
Hsi-Wu Wong
Linda J. Broadbelt
Liu X.
Luks E. M
Mark T. Swihart
McKay B. D
Morgan H. L
Ouyang Z.
Prickett S. E.
Randić M
Read R. C.
Rücker G.
Schubert W.
Shelley C. A.
Shelley C. A.
Tarjan R
Ugi I.
Weininger D. SMILES A
Weininger D. SMILES.
Wipke W. T.
Xuegeng Li
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Evolutionary-Algorithm-Based Strategy for Computer-Assisted Structure Elucidation
Author
Agrafiotis D. K
Bremser W
+28Â more
Bremser W
Brown R. D.
Christie B. D
Christoph Steinbeck
Clark D. E
Douguet D.
Elyashberg M. E.
Faulon J. L
Frey C
Globus A.
Goldberg D. E.
Jaspars M
Meiler J.
Meiler J.
Mitchell M.
Munk M. E
Nachbar R. B.
Nair N.
Sheridan R. P.
Steinbeck C
Steinbeck C.
Steinbeck C.
Steinbeck C.
Sundaram A.
Weininger D.
Weininger D. SMILES
Williams A
Yongquan Han
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
LINGO, an Efficient Holographic Text Based Method To Calculate Biophysical Properties and Intermolecular Similarities
Author
Agrafiotis D. K.
Ash S.
+28Â more
Brown R. D
Bruneau P
Butina D.
David Vidal
Flower D. R
Heritage T. W.
Huuskonen J
Huuskonen J.
Jain N.
Jorgensen W. L
Klopman G.
Klopman G.
Leo A.
Mannhold R.
Meylan W. M.
Michael Thormann
Miquel Pons
Peterson D. L.
Petrauskas A. A.
Schuffenhauer A.
Sun H
Tetko I. V.
Weininger D.
Weininger D. SMILES
Wild D. J.
Wild D. J.
Willett P.
Winkler D. A.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Estimation of Molecular Linear Free Energy Relation Descriptors Using a Group Contribution Approach
Author
Abraham M. H
Abraham M. H.
+14Â more
Abraham M. H.
Abraham M. H.
Abraham M. H.
Abraham M. H.
Anne Hersey
Darko Butina
Havelec P.
James A. Platts
Klopman G.
Klopman G.
Michael H. Abraham
Svozil D.
Viswanadhan V. N.
Weininger D. SMILES A
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
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