Carbó‐Dorca, R. Scaled Euclidean distances: a general dissimilarity index with a sound geometrical foundation. J Math Chem 2012, 50:734–740.

Carbó‐Dorca, R. Collective Euclidean distances and quantum similarity. J Math Chem 2013, 51:338–353.

Carbó‐Dorca, R. Multimolecular polyhedra and QSPR. J Math Chem 2014, 52:1848–1856.

Carbó‐Dorca, R. Quantum polyhedra, definitions, statistics and the construction of a collective quantum similarity index. J Math Chem 2015, 53:171–182.

Carbó‐Dorca, R, Besalú, E. Shells, point cloud huts, generalized scalar products, cosines and similarity tensor representations in vector semispaces. J Math Chem 2012, 50:210–219.

Carbó‐Dorca, R. An isometric representation problem related with quantum multimolecular polyhedra and similarity. IQCC Technical Report TC‐2015‐3. J Math Chem 2015. doi:10.1007/s10910‐015‐0516‐4.

Carbó‐Dorca, R. Collective vectors, condensed indices and quantum similarity. IQCC Technical Report TC‐2015‐2. *Front Comput Chem*. In preparation.

Mezey, PG. Fuzzy electron density fragments in macromolecular quantum chemistry, combinatorial quantum chemistry, functional group analysis, and shape‐activity relations. Acc Chem Res 2014, 47:2821–2827.

Antal, Z, Mezey, PG. Substituent effects and local molecular shape correlations. Phys Chem Chem Phys 2014, 16:6666–6678.

Antal, Z, Warburton, PL, Mezey, PG. Electron density shape analysis of a family of through‐space and through‐bond interactions. Phys Chem Chem Phys 2014, 16:918–932.

Deza, MM, Deza, E. Encyclopedia of Distances. Berlin: Springer‐Verlag; 2009.

Carbó, R, Leyda, L, Arnau, M. How similar is a molecule to another? An electron density measure of similarity between two molecular structures. Int J Quant Chem 1980, 17:1185–118.

Bultinck, P, Carbó‐Dorca, R. Molecular quantum similarity matrix based clustering of molecules using dendrograms. J Chem Inf Comp Sci 2003, 43:170–177.

Hodgkin, EE, Richards, WG. Molecular similarity based on elecrostatic potential and electric field. Int J Quant Chem 1987, 32:105–110.

Carbó‐Dorca, R. Definition of norm coherent generalized scalar products and quantum similarity. J Math Chem 2010, 47:331–334.

Carbó‐Dorca, R. Quantum similarity, volume functions and generalized carbó indices. J Math Chem 2011, 49:2109–2115.

Berberian, SK. Introduction to Hilbert Space. Oxford: Oxford University Press; 1961.

Gowers, T, ed. The Princeton Companion to Mathematics. Princeton, NJ: Princeton University Press; 2008.

Hogben, L, ed. Handbook of Linear Algebra. Boca Raton, FL: Chapman %26 Hall/CRC; 2007.

Cullen, C. Matrices and Linear Transformations. Reading, MA: Addison‐Wesley Pub. Co.; 1966.

Carbó‐Dorca, R, Besalú, E. Centroid origin shift of quantum object sets and molecular point clouds: description and element comparisons. J Math Chem 2012, 50:1161–1178.

Carbó‐Dorca, R. Mathematical aspects of the LCAO MO first order density function (5): centroid shifting of MO shape functions basis set, properties and applications. J Math Chem 2013, 51:289–296.

Carbó‐Dorca, R. Notes on quantitative structure‐properties relationships (QSPR) (3): density functions origin shift as a source of quantum QSPR (QQSPR) algorithms in molecular spaces. J Comput Chem 2013, 34:766–779.

Carbó‐Dorca, R. Variational principle, Hohenberg‐Kohn theorem and density function origin shifts. J Math Chem 2013, 51:1397–1409.

Carbó‐Dorca, R. Chapter 17: quantum similarity. In: Ghosh, SK, Chattaraj, PK, eds. Concepts and methods in modern theoretical chemistry, vol. 1. Boca Raton, FL: CRC Press Taylor %26 Francis; 2013, 349–365.

Carbó‐Dorca, R, Gallegos, A, Sánchez, AJ. Notes on quantitative structure‐properties relationships (QSPR) (1): a discussion on a QSPR dimensionality paradox (QSPR DP) and its quantum resolution. J Comput Chem 2009, 30:1146–1159.

Bultinck, P, Gironés, X, Carbó‐Dorca, R. Molecular quantum similarity: theory and applications. Rev Comput Chem 2005, 21:127–207.

Carbó, R, Besalú, E, Ll, A, Fradera, X. Quantum molecular similarity measures: concepts, definitions and applications. Adv Mol Similarity 1996, 1:1–42.

Carbó‐Dorca, R, Besalú, E. A general survey of molecular quantum similarity. J Mol Struct Theochem 1998, 451:11–23.

Carbó‐Dorca, R. Shell Partition and metric semispaces, Minkowski norms, root scalar products, distances and cosines of arbitrary order. J Math Chem 2002, 32:201–223.

Carbó‐Dorca, R. Inward matrix products: extensions and applications to quantum mechanical foundations of QSAR. J Mol Struct Teochem 2001, 375:41–54.

Carbó‐Dorca, R, Besalú, E, Mercado, LD. Communications on quantum similarity (3): a geometric‐quantum similarity molecular superposition (GQSMS) algorithm. J Comp Chem 2011, 32:582–599.

Mercado, LD, Carbó‐Dorca, R. Quantum similarity and discrete representation of molecular sets. J Math Chem 2011, 49:1558–1572.

Carbó‐Dorca, R. Quantum similarity matrices column set as holograms of DF molecular point clouds. J Math Chem 2012, 50:2339–2341.

Carbó, R, Besalú, E. Mendeleev conjecture as a consequence of Mendeleev postulates. Afinidad 1996, 53:77–79.

Borgoo, A, Torrent‐Sucarrat, M, De Proft, F, Geerlings, P. Quantum similarity of atoms. J Chem Phys 2007, 126:234104.

Borgoo, A, Godefroid, M, Indelicato, P, De Proft, F, Geerlings, P. Quantum similarity study of atomic density functions: Insights from information theory and the role of relativistic effects. J Chem Phys 2007, 126:044102.

Hansch, C, Leo, A. Substituent Constants for Correlation Analysis in Chemistry and Biology. New York: Wiley; 1979.

Ponec, R, Amat, L, Carbó‐Dorca, R. Molecular basis of quantitative structure‐properties relationships (QSPR): a quantum similarity approach. J Comp‐Aided Mol Design 1999, 13:259–270.

Ponec, R, Amat, L, Carbó‐Dorca, R. Similarity approach to LFER: substituent and solvent effects on the acidities of carboxylic acids. J Phys Org Chem 1999, 12:447–454.

Ll, A, Carbó‐Dorca, R, Ponec, R. Simple linear QSAR models based on quantum similarity measures. J Med Chem 1999, 42:5169–5180.

Ponec, R, Gironés, X, Carbó‐Dorca, R. Molecular basis of LFER. On the nature of inductive effects in aliphatic series. J Chem Inf Comp Sci 2002, 42:564–570.

Amat, L, Carbó‐Dorca, R, Cooper, DL, Allan, NL, Ponec, R. Structure–property relationships and momentum‐space quantities: Hammett σ‐constants. Mol Phys 2003, 101:3159–3162.

Gironés, X, Carbó‐Dorca, R, Ponec, R. Molecular basis of LFER. Modeling of the electronic substituent effect using fragment quantum self‐similarity measures. J Chem Inf Comput Sci 2003, 43:2033–2038.

Carbó‐Dorca, R, Gallegos, A. Notes on quantitative structure‐properties relationships (QSPR) (2): the role of the number the atoms as a molecular descriptor. J Comp Chem 2009, 30:2099–2104.

Constans, P, Fradera, X, Amat, L, Carbó, R. Quantum molecular similarity measures (QMSM) and the atomic shell approximation (ASA). In: Proceedings of the 2nd Girona Seminar on Molecular Similarity. July 1995. Advances in Molecular Similarity, vol. 1. Greenwich, CT: JAI Press Inc.; 1996, 187–211.

Amat, L, Carbó‐Dorca, R. Quantum similarity measures under atomic shell approximation: First order density fitting using elementary Jacobi rotations. J Comput Chem 1997, 18:2023–2029.

Amat, L, Carbó‐Dorca, R. Molecular electronic density fitting using elementary Jacoby rotations under atomic shell approximation (ASA). J Chem Inf Comput Chem Sci 2000, 40:1188–1198.

http://iqc.udg.edu/∼quantum/software/MQSPS/

https://www.dropbox.com/sh/mgwaoskz49yas7n/AAA9ySaQzWDlxgEiQBx3ev4ta?dl=0

Downloading addresses for Python 2.7 Language and add ons: Anaconda for Python 2.7: http://continuum.io/downloads; Python Numpy.Link: http://goo.gl/A6uRd; Python Pylab. Link: http://goo.gl/gyY7Lr; Python Pil. Link: http://www.pythonware.com/products/pil/ or http://www.mediafire.com/download/20h3zeimnke/PIL‐1.1.6.win‐amd64‐py2.6.exe

http://iqc.udg.edu/∼quantum/software/QQSPR‐n/Scheme‐S/

Cramer, RD III, Patterson, DE, Bunce, JD. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J Am Chem Soc 1988, 110:5959–5967.

Ray, S, Sengupta, C, Roy, K. QSAR modeling for lipid peroxidation inhibition potential of flavonoids using topological and structural parameters. Cent Eur J Chem 2008, 6:267–276.

Rasulev, BF, Abdullaev, ND, Syrov, VN, Leszczynski, J. A quantitative structure‐activity relationship (QSAR) study of the antioxidant activity of flavonoids. QSAR Comb Sci 2005, 24:1056–1065.

Roy, K, Ghosh, G. QSTR with extended topochemical atom indices. 2. Fish toxicity of substituted benzenes. J Chem Inf Comput Sci 2004, 44:559–567.

Liu, A, Guang, HM, Zhu, LY, Du, GH, Lee, SMY, Wang, YT. 3D‐QSAR analysis of a new type of acetylcholinesterase inhibidors. Sci China Ser C‐Life Sci 2007, 50:726–730.

Fattorusso, C, Campiani, G, Catalanotti, B, Persico, M, Basilico, N, Parapini, S, Taramelli, D, Campagnuolo, C, Fattorusso, E, Romano, A, et al. Endoperoxide derivatives from marine organisms: 1,2‐dioxanes of the Plakortin family as novel antimalarial agents. J Med Chem 2006, 49:7088–7094.

Fattorusso, C, Persico, M, Calcinai, B, Cerrano, C, Parapini, S, Taramelli, D, Novellino, E, Romano, A, Scala, F, Fattorusso, E, et al. Manadoperoxides A − D from the Indonesian Sponge *Plakortis* cfr. *simplex*. Further Insights on the structure−activity relationships of simple 1,2‐dioxane antimalarials. J Nat Prod 2010, 73:1138–1145.

Fattorusso, C, Persico, M, Basilico, N, Taramelli, D, Fattorusso, E, Scala, F, Taglialatela‐Scafati, O. Antimalarials based on the dioxane scaffold of plakortin. A concise synthesis and SAR studies. Bio Med Chem 2011, 19:312–320.

Thakur, A, Thakur, M, Khadikar, PV, Supuran, CT, Sudele, P. QSAR study on benzenesulphonamide carbonic anhydrase inhibitors: topological approach using Balaban index. Bioorg Med Chem 2004, 12:789–793.

Gallegos, A, Gironés, X. Topological quantum similarity indices based on fitted densities: theoretical background and QSPR application. J Chem Inf Model 2005, 45:321–326.

Haynes, WM. CRC Handbook of Chemistry and Physics. 95th ed. Boca Raton, FL: CRC Press Taylor %26 Francis; 2014.

Aptula, AO, Roberts, DW, Cronin, MTD, Schultz, TW. Chemistry−toxicity relationships for the effects of di‐ and trihydroxybenzenes to *Tetrahymena pyriformis*. Chem Res Toxicol 2005, 18:844–854.

Ivanciuc, T, Ivanciuc, O, Klein, DJ. Posetic quantitative superstructure/activity relationships (QSSARs) for chlorobenzenes. J Chem Inf Model 2005, 45:870–879.

Lewis, RA, Wood, D. Modern 2D QSAR for drug discovery. WIREs Comput Mol Sci 2014, 4:505–522.

Basak, SC. Molecular similarity and hazard assessment of chemicals: a comparative study of arbitrary and tailored similarity spaces. J Eng Sci Manage Educ 2014, 7:178–184.

Baskin, II, Palyulin, VA, Zefirov, NS. Molecular modelling of receptors of physiologically active compounds for medicinal chemistry purposes. Russian Chem Rev 2009, 78:495–511.

Baskin, II, Zhokhova, NI, Palyulin, VA, Zefirov, AN, Zefirov, NS. Multilevel approach to the prediction of properties of organic compounds in the framework of the QSAR/QSPR methodology. Doklady Chem 2009, 427:172–175.