E-state fields: Applications to 3D QSAR

Keywords

Quantitative structure–activity relationship, State (computer science), Computer science, Machine learning, Algorithm

References

• HINT: A new method of empirical hydrophobic field calculation for CoMFAGlen E. Kellogg, Simon F. Semus, Donald J. Abraham — 1991
• The electrotopological state: structure information at the atomic level for molecular graphsLowell H. Hall, Brian K. Mohney, Lemont B. Kier — 1991
• Derivation and significance of valence molecular connectivity.Lemont B. Kier, Lowell H. Hall — 1981
• Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins.Richard D. Cramer, David E. Patterson, Jeffrey D. Bunce — 1988
• Comparison of electrotopological state indexes with molecular orbital parameters : inhibition of MAO by hydrazidesLowell H. Hall, Brian K. Mohney, Lemont B. Kier — 1993
• Electronegativity. I. Orbital Electronegativity of Neutral AtomsJürgen Hinze, H. H. Jaffé — 1962
• The use of electrotopological state indices in QSAR studiesAnna Tsantili‐Kakoulidou, LB Kier, N. J. Joshi — 1992
• Atom description in QSAR models : Development and use of an atom level indexL. Kier, L. Hall — 1992

Cited by

• List of CoMFA references, 1993-1996Ki Hwan Kim — 1998
• Designing sedative/hypnotic compounds from a novel substructural graph-theoretical approachErnesto Estrada, Alfredo Peña, Ramón García‐Domenech — 1998
• QSAR modeling with the electrotopological state indices: CorticosteroidsCarolina de Gregorio, Lemont B. Kier, Lowell H. Hall — 1998
• 3D QSAR in modern drug design.Glen E. Kellogg, Simon F. Semus — 2003
• Molecular quantum similarity in QSAR: applications in computer-aided molecular designAna Gallegos — 2004
• Improved CoMFA Modeling by Optimization of Settings : Toward the Design of Inhibitors of the HCV NS3 ProteaseShane D. Peterson — 2007
• Developing 13C NMR quantitative spectrometric data-activity relationship (QSDAR) models of steroid binding to the corticosteroid binding globulinRichard D. Beger, Jon G. Wilkes — 2001
• Use of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studiesXavier Gironés, Lluı́s Amat, David Robert — 2000
• Global 3D-QSAR methods: MS-WHIM and autocorrelationEmanuela Gancia, Gianpaolo Bravi, Paolo Mascagni — 2000
• Evaluation of a novel molecular vibration-based descriptor (EVA) for QSAR studies: 2. Model validation using a benchmark steroid datasetDavid B. Turner, Peter Willett, Allan M. Ferguson — 1999
• Computational modeling of biologically active molecules using NMR spectra.Richard D. Beger — 2006
• The E-State as the Basis for Molecular Structure Space Definition and Structure SimilarityLowell H. Hall, Lemont B. Kier — 2000
• Application of (quantitative) structure-activity relationships to progestagens: from serendipity to structure-based design.Roberta Bursi — 2000
• Development of quantitative structure-binding affinity relationship models based on novel geometrical chemical descriptors of the protein-ligand interfaces.Shuxing Zhang, Alexander Golbraikh, Alexander Tropsha — 2006
• 3D-QSAR studies on glycogen phosphorylase inhibitors by flexible comparative molecular field analysisPeng Zhou, Zhiliang Li — 2007
• Three-Dimensional Quantitative Structure-Activity Relationships from Tuned Molecular Quantum Similarity Measures: Prediction of the Corticosteroid-Binding Globulin Binding Affinity for a Steroid FamilyDavid Robert, Lluı́s Amat, Ramon Carbó‐Dorca — 1999
• Development of kNN QSAR Models for 3-Arylisoquinoline Antitumor AgentsAlexander Tropsha, Alexander Golbraikh, Won-Jea Cho — 2011
• Models of Polychlorinated Dibenzodioxins, Dibenzofurans, and Biphenyls Binding Affinity to the Aryl Hydrocarbon Receptor Developed Using 13C NMR DataRichard D. Beger, Jon G. Wilkes — 2001
• QSAR models for anti-androgenic effect – a preliminary studyGunde Egeskov Jensen, Nikolai Georgiev Nikolov, Eva Bay Wedebye — 2011
• Field-Based Similarity Forcing in Energy Minimization and Molecular MatchingJames R. Blinn, Douglas C. Rohrer, Gerald M. Maggiora — 1998

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