Several hundreds of so-called molecular structuredescriptors were proposed in the chemical literature [1] and are used for modeling of various physical and chemical properties of (mainly) organicmolecules. In general, a molecular structure-descriptor is a number, usually computed from the molecular graph [2, 3], that reflects certain topological features [4, 5] of the underlying molecule. Many ...

Table ESI1 List of top 20 molecular descriptors and the corresponding regression coefficient (RC) associated with promoting (positive RC) or preventing (negative RC) a particular defect for PLS models describing the total number of defects. Descriptors prefixed with ‘∆’ relate to the difference in the molecular descriptor of the monomer components, whereas non-prefixed descriptors relate to the...

BACKGROUND In drug discovery, a positive Ames test for bacterial mutation presents a significant hurdle to advancing a drug to clinical trials. In a previous paper, we discussed success in predicting the genotoxicity of reagent-sized aryl-amines (ArNH2), a structure frequently found in marketed drugs and in drug discovery, using quantum mechanics calculations of the energy required to generate ...

qspr study on benzene derivatives have been made using recently introduced topological methodology. in this study the relationship between the randic' (x'), balaban (j), szeged (sz),harary (h), wiener (w), hyperwiener and wiener polarity (wp) to the thermal energy (eth), heat capacity (cv) and entropy (s) of benzene derivatives is represented.physicochemical properties are taken from the quantu...

The fact that the properties of a molecule are tightly connected to its structural  characteristics  is one of the fundamental concepts in chemistry. In this connection,  graph theory has been successfully applied in developing some relationships between topological indices and some thermodynamic properties. So ,  a novel method for computing the new descriptors to construct a quantitative rela...

The quantitative structure-property relationship (QSPR) method is used to develop the correlation between structures of refrigerants (198 compounds) and their critical temperature. Molecular descriptors calculated from structure alone were used to represent molecular structures. A subset of the calculated descriptors selected using a genetic algorithm (GA) was used in the QSPR model development...

Classical quantitative structure-properties relationship (QSPR) statistical techniques unavoidably present an inherent paradoxical computational context. They rely on the definition of a Gram matrix in descriptor spaces, which is used afterwards to reduce the original dimension via several possible kinds of algebraic manipulations. From there, effective models for the computation of unknown pro...

BACKGROUND We have previously reported on the relative cytotoxicity of a total of 38 1,2,3,4-tetrahydroisoquinoline derivatives against human oral squamous cell carcinoma cell lines and human normal oral cells, and the correlation between the cytotoxicity and 17 chemical descriptors. However, the correlation between the tumor-specificity of these compounds and the chemical descriptors has never...