Chemical compounds are usually represented as graph structured data in computers. In this review article, we overview several graph classes relevant to chemical compounds and the computational complexities of several fundamental problems for these graph classes. In particular, we consider the following problems: determining whether two chemical graphs are identical, determining whether one inpu...

Metabolites Biological Role (MBROLE) is a server that performs functional enrichment analysis of a list of chemical compounds derived from a metabolomics experiment, which allows this list to be interpreted in biological terms. Since its release in 2011, MBROLE has been used by different groups worldwide to analyse metabolomics experiments from a variety of organisms. Here we present the latest...

abstract: in this study the non-saponifiable matter of oils extracted from nine varieties of sunflower seed were subjected a series of chemical tests. the non-saponifiable matters were fractionated into a number of chemical classes of compounds namely sterols, 4 methyl sterols, triterpene alcohols, tocopherols and hydrocarbons. the two major and important classes of compounds consisting of ster...

Graph theory for chemical compounds is often studied for the fact that labeled graphs are suited to express the connectivity of chemical compounds [4]. However, in the field of chemoinformatics, methods using graph algorithms have not entered the mainstream because graph problems comparing two graphs are often intractable. For example, the problem of finding the maximum common subgraph of two g...

Diazo groups have broad and tunable reactivity. That and other attributes endow diazo compounds with the potential to be valuable reagents for chemical biologists. The presence of diazo groups in natural products underscores their metabolic stability and anticipates their utility in a biological context. The chemoselectivity of diazo groups, even in the presence of azido groups, presents many o...

a new series of n-[2-(1h-1,2,3-benzotriazol-1-yl)ethyl]-4-(substitutedphenyl)-3-chloro-2-oxo-1-iminoazetidine, compounds 4(a-j) were synthesized. the structures of all the synthesized compounds were confirmed by chemical and spectral analyses such as ir, 1h nmr, 13c nmr and fab-mass. the compounds 4(a-j) were screened for their antibacterial, antifungal and antitubercular activities and gave ac...

There are many environmental compounds and biologically-active synthetic compounds, such as toxins and drugs, whose molecular mechanisms in a living cell still need to be investigated. Therefore, one approach is to computationally analyze the biological activity of compounds in a systematic manner. Thus we have been developing chemical bioinformatics methods to evaluate the reactivity of bioche...

Significant resources in early drug discovery are spent unknowingly pursuing artifacts and promiscuous bioactive compounds, while understanding the chemical basis for these adverse behaviors often goes unexplored in pursuit of lead compounds. Nearly all the hits from our recent sulfhydryl-scavenging high-throughput screen (HTS) targeting the histone acetyltransferase Rtt109 were such compounds....