The DOI matches its Crossref record; 75 of the 75 references it cites were found in a registry or an index.
Some New Trends in Chemical Graph Theory
Abstract
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTSome New Trends in Chemical Graph TheoryRamón García-Domenech, Jorge Gálvez, Jesus V. de Julián-Ortiz, and Lionello PoglianiView Author Information Unidad de Investigación de Diseño de Farmacos y Conectividad Molecular, Departamento de Química Fisica, Facultad de Farmacía, Universitat de València, 46100 Burjassot, València, Spain, Instituto de Tecnologia Quimica, CSIC-Universidad Politecnica de Valencia, Av. de los Naranjos s/n, 46022 València, Spain, and Dipartimento di Chimica, Università della Calabria, via P. Bucci 14/C, 87036 Rende (CS), Italy Cite this: Chem. Rev. 2008, 108, 3, 1127–1169Publication Date (Web):February 27, 2008Publication History Received19 April 2007Published online27 February 2008Published inissue 1 March 2008https://pubs.acs.org/doi/10.1021/cr0780006https://doi.org/10.1021/cr0780006research-articleACS PublicationsCopyright © 2008 American Chemical SocietyRequest reuse permissionsArticle Views3919Altmetric-Citations182LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Hydrogen,Kinetics,Mathematical methods,Molecular structure,Molecules Get e-Alerts
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
(2005) · Technometrics · doi:10.1198/tech.2005.s303 · Cited by 17,923
Structural Determination of Paraffin Boiling Points
Wiener, H. (1947) · Journal of the American Chemical Society · doi:10.1021/ja01193a005 · Cited by 4,148
Handbook of Molecular Descriptors
Todeschini, R., & Consonni, V. (2000) · Methods and Principles in Medicinal Chemistry · doi:10.1002/9783527613106 · Cited by 4,107
Golbraikh, A., & Tropsha, A. (2002) · Journal of Molecular Graphics and Modelling · doi:10.1016/s1093-3263(01)00123-1 · Cited by 3,735
Characterization of molecular branching
Randic, M. (1975) · Journal of the American Chemical Society · doi:10.1021/ja00856a001 · Cited by 3,630
Encyclopedia of Computational Chemistry
(1998) · Wiley eBooks · doi:10.1002/0470845015 · Cited by 2,742
BMPD statistical software manual
Dixon, W. (1988) · University of California Press eBooks · Cited by 2,536
Hawkins, D. M. (2004) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci0342472 · Cited by 2,522
Mallows, C. L., Draper, N. R., & Smith, H. (1967) · Journal of the American Statistical Association · doi:10.2307/2283698 · Cited by 1,729
Estimation of Error Rates in Discriminant Analysis
Lachenbruch, P. A., & Mickey, M. R. (1968) · Technometrics · doi:10.1080/00401706.1968.10490530 · Cited by 1,563
The Relationship Between Variable Selection and Data Agumentation and a Method for Prediction
Allen, D. M. (1974) · Technometrics · doi:10.1080/00401706.1974.10489157 · Cited by 1,469
Topological Indices and Related Descriptors in QSAR and QSPR
(2000) · CRC Press eBooks · doi:10.1201/9781482296945 · Cited by 1,316
Subgraph centrality in complex networks
Estrada, E., & Rodríguez-Velázquez, J. A. (2005) · Physical Review E · doi:10.1103/physreve.71.056103 · Cited by 1,260
Molecular Connectivity in Structure-Activity Analysis
Kier, L. B., & Hall, L. H. (1986) · Medical Entomology and Zoology · Cited by 1,083
Atom pairs as molecular features in structure-activity studies: definition and applications
Carhart, R. E., Smith, D. H., & Venkataraghavan, R. (1985) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci00046a002 · Cited by 1,066
A Schematic Method of Deriving the Rate Laws for Enzyme-Catalyzed Reactions
King, E. L., & Altman, C. (1956) · The Journal of Physical Chemistry · doi:10.1021/j150544a010 · Cited by 999
Thijssen, J. (2007) · Cambridge University Press eBooks · doi:10.1017/cbo9781139171397 · Cited by 998
Graphs in Statistical Analysis
Anscombe, F. J. (1973) · The American Statistician · doi:10.1080/00031305.1973.10478966 · Cited by 976
Aromaticity of Polycyclic Conjugated Hydrocarbons
Randić, M. (2003) · Chemical Reviews · doi:10.1021/cr9903656 · Cited by 765
Assessing Model Fit by Cross-Validation
Hawkins, D. M., Basak, S. C., & Mills, D. (2003) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci025626i · Cited by 757
Rational selection of training and test sets for the development of validated QSAR models
Golbraikh, A., Shen, M., Xiao, Z., Xiao, Y.-D., Lee, K.-H., & Tropsha, A. (2003) · Journal of Computer-Aided Molecular Design · doi:10.1023/a:1025386326946 · Cited by 712
Emergence of Preferred Structures in a Simple Model of Protein Folding
Li, H., Helling, R., Tang, C., & Wingreen, N. (1996) · Science · doi:10.1126/science.273.5275.666 · Cited by 650
Molecular Connectivity in Structure–activity Analysis
Unger, S. H. (1987) · Journal of Pharmaceutical Sciences · doi:10.1002/jps.2600760325 · Cited by 628
Regressions by Leaps and Bounds
Furnival, G. M., & Wilson, R. W. (1974) · Technometrics · doi:10.1080/00401706.1974.10489231 · Cited by 625
Chemical applications of graph theory
Balaban, A. T. (1976) · Cited by 529
Molecular Structure Description: The Electrotopological State
Kier, L. B., & Hall, L. H. (1999) · Medical Entomology and Zoology · Cited by 467
Information theoretic indices for characterization of chemical structures
Bonchev, D. (1983) · Research Studies Press eBooks · Cited by 454
Sharma, V., Goswami, R., & Madan, A. K. (1997) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci960049h · Cited by 441
Characterization of 3D molecular structure
Estrada, E. (2000) · Chemical Physics Letters · doi:10.1016/s0009-2614(00)00158-5 · Cited by 429
Biggs, N. L., Lloyd, E. K., & Wilson, R. J. (1976) · Medical Entomology and Zoology · Cited by 377
Balint‐Kurti, G. G. (2000) · Cited by 372
Chemometric methods in molecular design
Martin, Y. C. (1996) · Trends in Pharmacological Sciences · doi:10.1016/s0165-6147(96)90278-3 · Cited by 367
Computational Physics: Fortran Version
Koonin, S. E. (2018) · CRC Press eBooks · doi:10.1201/9780429494024 · Cited by 320
Recent Advances on the Role of Topological Indices in Drug Discovery Research
Estrada, E., & Uriarte, E. (2001) · Current Medicinal Chemistry · doi:10.2174/0929867013371923 · Cited by 303
Charge Indexes. New Topological Descriptors
Galvez, J., Garcia, R., Salabert, M. T., & Soler, R. (1994) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci00019a008 · Cited by 299
A Shape Index from Molecular Graphs
Kier, L. B. (1985) · Quantitative Structure-Activity Relationships · doi:10.1002/qsar.19850040303 · Cited by 233
Debaprasanna Biswas Biswas, D. (2009) · Cited by 223
Chemical graph theory, introduction and fundamentals
M, R. B. (1993) · Journal of Molecular Structure: THEOCHEM · doi:10.1016/0166-1280(93)80032-u · Cited by 219
Characterization of the folding degree of proteins
Estrada, E. (2002) · Bioinformatics · doi:10.1093/bioinformatics/18.5.697 · Cited by 209
Pogliani, L. (2000) · Chemical Reviews · doi:10.1021/cr0004456 · Cited by 203
Self-citationGraph theory and topology in chemistry
H.R., & W.J.O-T. (1988) · Journal of Molecular Structure: THEOCHEM · doi:10.1016/0166-1280(88)80106-4 · Cited by 179
Topological Approach to Drug Design
Galvez, J., Garcia-Domenech, R., de Julian-Ortiz, J. V., & Soler, R. (1995) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci00024a017 · Cited by 177
Estrada, E. (1997) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci960113v · Cited by 170
Understanding and Interpreting Molecular Electron Density Distributions
Matta, C. F., & Gillespie, R. J. (2002) · Journal of Chemical Education · doi:10.1021/ed079p1141 · Cited by 120
On computation of optimal parameters for multivariate analysis of structure‐property relationship
Randić, M. (1991) · Journal of Computational Chemistry · doi:10.1002/jcc.540120810 · Cited by 118
KATRITZKY, A. R., Oliferenko, A. A., Oliferenko, P. V., Petrukhin, R., Tatham, D. B., Maran, U., Lomaka, A., & Acree, W. E. (2003) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci034120c · Cited by 105
Handbook for estimating physicochemical properties of organic compounds
Reinhard, M., Drefahl, A., Baričič, P., & Mackov, M. (1999) · Medical Entomology and Zoology · Cited by 104
Intermolecular Accessibility: The Meaning of Molecular Connectivity
Kier, L. B., & Hall, L. H. (2000) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci990135s · Cited by 84
Gargas, M. L., Seybold, P. G., & Andersen, M. E. (1988) · Toxicology Letters · doi:10.1016/0378-4274(88)90031-8 · Cited by 83
Prediction of properties of chiral compounds by molecular topology
de Julián‐Ortiz, J. V., Alapont, C. D. G., Rı́os-Santamarina, I., et al. (1998) · Journal of Molecular Graphics and Modelling · doi:10.1016/s1093-3263(98)00013-8 · Cited by 82
Topological virtual screening: A way to find new anticonvulsant drugs from chemical diversity
Bruno‐Blanch, L. E., Gálvez, J., & García‐Domenech, R. (2003) · Bioorganic & Medicinal Chemistry Letters · doi:10.1016/s0960-894x(03)00535-3 · Cited by 82
Self-citationCriteria for Selection of a Subset Regression: Which One Should Be Used?
Hocking, R. R. (1972) · Technometrics · doi:10.1080/00401706.1972.10488992 · Cited by 78
On Use of the Variable Connectivity Index 1χf in QSAR: Toxicity of Aliphatic Ethers
Randić, M., & Basak, S. C. (2001) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci000114u · Cited by 70
García‐Domenech, R., & de Julián‐Ortiz, J. V. (2002) · The Journal of Physical Chemistry B · doi:10.1021/jp012360u · Cited by 68
Self-citationGraph Theoretical Approaches to Chemical Reactivity
Bonchev, D., & Mekenyan, O. (1994) · Springer eBooks · doi:10.1007/978-94-011-1202-4 · Cited by 62
Estrada, E., & González‐Díaz, H. (2002) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci025604w · Cited by 54
Basak, S. C., Mills, D. R., Hawkins, D. M., & El-Masri, H. A. (2002) · SAR and QSAR in environmental research · doi:10.1080/1062936021000043409 · Cited by 52
Si̇nanoğlu, O. (1975) · Journal of the American Chemical Society · doi:10.1021/ja00842a001 · Cited by 52
Generalised topological indices: Optimisation methodology and physico-chemical interpretation
Matamala, A. R., & Estrada, E. (2005) · Chemical Physics Letters · doi:10.1016/j.cplett.2005.05.096 · Cited by 49
Prediction of octanol/water partition coefficient (KOW) with algorithmically derived variables
Niemi, G. J., Basak, S. C., Grunwald, G., & Veith, G. D. (1992) · Environmental Toxicology and Chemistry · doi:10.1002/etc.5620110703 · Cited by 48
Chemical Applications of Graph Theory
Dias, J. R., & Milne, G. W. A. (1992) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci00005a600 · Cited by 40
Pogliani, L. (2000) · The Journal of Physical Chemistry A · doi:10.1021/jp001191v · Cited by 35
Self-citationFast Computation of Cross-Validated Properties in Full Linear Leave-Many-Out Procedures
Besalú, E. (2001) · Journal of Mathematical Chemistry · doi:10.1023/a:1010924406885 · Cited by 33
Synergistic interactions among QSAR descriptors
Peterangelo, S. C., & Seybold, P. G. (2003) · International Journal of Quantum Chemistry · doi:10.1002/qua.10591 · Cited by 33
Explorations of Molecular Structure-Property Relationships
Seybold, P. G. (1999) · SAR and QSAR in environmental research · doi:10.1080/10629369908039171 · Cited by 27
Duart, M. J., García‐Domenech, R., Gálvez, J., Aleman, P., Martín-Algarra, R. V., & Antón-Fos, G. M. (2006) · Journal of Medicinal Chemistry · doi:10.1021/jm0580555 · Cited by 25
Self-citationOptimization of a mathematical topological pattern for the prediction of antihistaminic activity
Duart, M. J., García‐Domenech, R., Antón-Fos, G. M., & Gálvez, J. (2001) · Journal of Computer-Aided Molecular Design · doi:10.1023/a:1011115824070 · Cited by 23
Self-citationDuart, M. J., Antón-Fos, G. M., de Julián‐Ortiz, J. V., Gozalbes, R., Gálvez, J., & García‐Domenech, R. (2002) · International Journal of Pharmaceutics · doi:10.1016/s0378-5173(02)00352-6 · Cited by 22
Self-citationAn overlooked property of plot methods
Besalú, E., de Julián‐Ortiz, J. V., Iglesías, M., & Pogliani, L. (2006) · Journal of Mathematical Chemistry · doi:10.1007/s10910-005-9035-z · Cited by 22
Self-citationTrends and Plot Methods in MLR Studies
Besalú, E., de Julián‐Ortiz, J. V., & Pogliani, L. (2007) · Journal of Chemical Information and Modeling · doi:10.1021/ci6004959 · Cited by 22
Self-citationEffect of Protein Backbone Folding on the Stability of Protein−Ligand Complexes
Estrada, E., Uriarte, E., & Vilar, S. (2005) · Journal of Proteome Research · doi:10.1021/pr0503174 · Cited by 18
Generalized Topological Indices. Modeling Gas-Phase Rate Coefficients of Atmospheric Relevance
Estrada, E., & Matamala, A. R. (2007) · Journal of Chemical Information and Modeling · doi:10.1021/ci600448b · Cited by 18
Plot methods in quantitative structure–property studies
Pogliani, L., & de Julián‐Ortiz, J. V. (2004) · Chemical Physics Letters · doi:10.1016/j.cplett.2004.06.066 · Cited by 15
Self-citationEstrada, E. (2004) · The Journal of Physical Chemistry A · doi:10.1021/jp049139c · Cited by 15
New atom-type-based AI topological indices: Application to QSPR studies of aldehydes and ketones
Ren, B. (2003) · Journal of Computer-Aided Molecular Design · doi:10.1023/b:jcam.0000005764.26206.74 · Cited by 12
Cited by
QSAR Modeling: Where have you been? Where are you going to?
Cherkasov, A., Muratov, E. N., Fourches, D., Varnek, A., Baskin, I. I., Cronin, M., Dearden, J., Gramatica, P., Martin, Y. C., Todeschini, R., et al. (2014) · Journal of Medicinal Chemistry · doi:10.1021/jm4004285 · Cited by 2,164
Machine learning in chemoinformatics and drug discovery
Lo, Y.-C., Rensi, S. E., Torng, W., & Altman, R. B. (2018) · Drug Discovery Today · doi:10.1016/j.drudis.2018.05.010 · Cited by 960
Structure and dynamics of molecular networks: A novel paradigm of drug discovery
Csermely, P., Korcsmáros, T., Kiss, H. J. M., London, G., & Nussinov, R. (2013) · Pharmacology & Therapeutics · doi:10.1016/j.pharmthera.2013.01.016 · Cited by 892
On general sum-connectivity index
Zhou, B., & Trinajstić, N. (2010) · Journal of Mathematical Chemistry · doi:10.1007/s10910-009-9542-4 · Cited by 477
What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery
Pyzer-Knapp, E. O., Suh, C., Gómez-Bombarelli, R., Aguilera-Iparraguirre, J., & Aspuru-Guzik, A. (2015) · Annual Review of Materials Research · doi:10.1146/annurev-matsci-070214-020823 · Cited by 299
Metadata
- Authors
- García-Domenech, R., Gálvez, J., de Julián-Ortiz, J. V., & Pogliani, L.
- Venue
- Chemical Reviews
- Publisher
- American Chemical Society (ACS)
- Published
- 2008-02-27
- Volume
- 108
- Issue
- 3
- Pages
- 1127-1169
- ISSN
- 0009-2665 (ISSN-L)
- 1520-6890
- OpenAlex
- W1995280763
- Cited by
- 302
- References
- 75
- FWCI
- 5.68
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
