The network structure of biological systems suggests that effective therapeutic intervention may require combinations of agents that act synergistically. However, a dearth of systematic chemical combination datasets have limited the development of predictive algorithms for chemical synergism. Here, we report two large datasets of linked chemical-genetic and chemical-chemical interactions in the...

The structure and properties of niobapyrimidinium complex were examined by density functionaltheory method (mpw1pw91). The effect of solvent on the structural parameters, frontier orbitalenergies and hyperpolarizability (tot) of this molecule has been explored. The thermodynamicproperties of the title compound at different temperatures have been calculated. Also, the parasubstitutionseffect on ...

1. The solubilities and differential heats of solution of d-tyrosine, dl-tyrosine, diiodo-dl-tyrosine, dibromo-l-tyrosine (hydrated), dibromo-l-tyrosine (anhydrous), and dichloro-l-tyrosine (hydrated) have been determined. 2. Evidence has been advanced that dl-tyrosine is a compound. 3. From the solubility determinations at various acidities, the apparent acid and basic dissociation constants o...

In this paper we study the problem of classifying chemical compound datasets. We present an algorithm that first mines the chemical compound dataset to discover discriminating sub-structures; these discriminating sub-structures are used as features to build a powerful classifier. The advantage of our classification technique is that it requires very little domain knowledge and can easily handle...

by discovering how chemical compounds/xenobiotics cytotoxicity is affected when their metabolic pathways are inhibited or activated, the metabolic pathways that activate versus detoxify chemical compound can be identified. reactive metabolites contributing to cytotoxicity can also be identified. in this lecture, the pretreatment of inhibitors and activators of xenobiotic metabolizing enzymes as...

Density functional theory (DFT) calculations were performed to investigate the effects of a carbon nanotube (CNT) on the properties of the fluorouracil (F-Uracil) anticancer drug. To achieve the purpose, a molecular model including both of F-Uracil and CNT molecules was created to represent the CNT@F-Uracil compound. The optimized parameters indicated that the new compound could show new proper...

In this study, the effect of fullerene electron mobility on the composition of paraphenylenediamine and stability was studied. Using quantum chemistry calculations, the first combination of paraffenylenediamine in a single-full-time region connected with fullerene through carbon atoms was reported. Experimental research was simulated and optimized using GIS software. Then the NBO calculations w...

The article analyzes the role of presupposition in the compound-complex sentence. The authors examine the types of presuppositions and minimal compound-complex sentence as a field of presuppositions action. The analysis of these types of sentences by the material of the English language shows that several kinds of presuppositions are realized in them – contact or distant, - developing in the re...

the structure and properties of niobapyrimidinium complex were examined by density functionaltheory method (mpw1pw91). the effect of solvent on the structural parameters, frontier orbitalenergies and hyperpolarizability (
tot) of this molecule has been explored. the thermodynamicproperties of the title compound at different temperatures have been calculated. also, the parasubstitutionseffect on...