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- Milan Randic, Marjan Vracko, Ashesh Nandy, Subhash C. Basak
- Journal of Chemical Information and Computer…
- 2000

In this article we (1) outline the construction of a 3-D "graphical" representation of DNA primary sequences, illustrated on a portion of the human beta globin gene; (2) describe a particular scheme that transforms the above 3-D spatial representation of DNA into a numerical matrix representation; (3) illustrate construction of matrix invariants for DNA… (More)

- Milan Randic
- Journal of Chemical Information and Computer…
- 1997

in scope, are used to demonstrate the variety of information issues. Examples of the topics dealt with are as follows: the Internet and Web services, free or fair circulation of scientific data, distributed networks, security, and national legislation. Part 2 provides examples from all over the globe of large information systems in use by the different… (More)

- Milan Randic
- Journal of Chemical Information and Computer…
- 1997

One of the central topics of chemistry is the structureproperty relationship: How is molecular structure reflected in the diversity of molecular properties? In Figure 1 we listed isomers of C8H18 and a single property, ∆Hv, the heat of vaporization. The first question is the following: Is there any regularity in the data of Figure 1? Providing there is… (More)

- Milan Randić, Jure Zupan, Alexandru T Balaban, Drazen Vikić-Topić, Dejan Plavsić
- Chemical reviews
- 2011

6.8. Protein Profiles 823 7. Spectrum-like Representation of Proteins 824 8. Graphical Approach to Protein Alignment 825 9. Nongraphical Representation of Proteins 828 9.1. Representation of Proteins as Walks in Space 828 9.2. Protein Descriptors 829 10. Most Recent Results 830 10.1. Amino Acid Adjacency-Count Matrix 830 10.2. Higher-Order AA… (More)

- Milan Randić
- Chemical reviews
- 2003

G. Clar 6n Rule versus Hückel 4n + 2 Rule 3464 H. Hydrocarbons versus Heteroatomic Systems 3465 IV. Hidden Treasures of Kekulé Valence Structures 3466 A. Conjugated Circuits 3467 B. Innate Degree of Freedom 3470 C. Clar Structures 3472 V. Graph Theoretical Approach to Chemical Structure 3473 A. Metric 3473 B. Chemical Graphs 3473 C. Isospectral Graphs 3473… (More)

- Milan Randic, Xiaofeng Guo, Subhash C. Basak
- Journal of Chemical Information and Computer…
- 2001

We consider construction of a set of smaller 4 x 4 matrices to represent DNA primary sequences which are based on enumeration of all 64 triplets of nucleic acids bases. The leading eigenvalue from the constructed matrices has been selected as an invariant for construction of a vector to characterize DNA. Additional invariants considered of the derived… (More)

- Milan Randić, Matevz Pompe, Denise Mills, Subhash C Basak
- Molecules
- 2004

We report on the calculation of normal boiling points for a series of n = 58 aliphatic alcohols using the variable connectivity index in which variables x and y are used to modify the weights on carbon (x) and oxygen atoms (y) in molecular graphs, respectively. The optimal regressions are found for x = 0.80 and y = -0.90. Comparison is made with available… (More)

- L B Kier, L H Hall, W J Murray, M Randic
- Journal of pharmaceutical sciences
- 1975

A very significant linear correlation was found between a recently proposed connectivity index and molecular polarizability, cavity surface areas calculated for water solubility of alcohols and hydrocarbons, and biological potencies of nonspecific local anesthetics. The simplicity of calculation of the index from the connectivity in the molecular skeleton,… (More)

- Milan Randic, Marjan Vracko
- Journal of Chemical Information and Computer…
- 2000

We consider numerical characterization of graphical representations of DNA primary sequences. In particular we consider graphical representation of DNA of beta-globins of several species, including human, on the basis of the approach of A. Nandy in which nucleic bases are associated with a walk over integral points of a Cartesian x, y-coordinate system.… (More)

- M Randić
- Journal of molecular graphics & modelling
- 2001

We review the developments following introduction of the connectivity indices as molecular descriptors in multiple linear regression analysis (MLRA) for structure-property-activity studies. We end the review with discussion of results obtained with applications of the variable connectivity index. A comparison is made between some results obtained with the… (More)