Chemoinformatics toxicity

Foremost we hope - and believe - that chemoinformatics will become of increasing importance in the teaching of chemistry. The instruments and methods that are used in chemistry will continue to swamp us with data and we have to manage these data to increase our chemical knowledge. We have to understand more deeply, and exploit, the results of our experiments. Concomitantly, demands on the properties of the compounds that are produced by the chemical and pharmaceutical industries will continue to rise. We will need materials that are better we need them to be more selective, have fewer undesirable properties, able to be broken down easily in the environment without producing toxic by-products, and so on. This asks for more insight into the relationships between chemical structures and their properties. Furthermore, we have to plan and perform fewer and more efficient experiments. 

In the different compartments metabolic processes can transform the drugs. In some cases reactions transform a compound into an active drug (prodrug-drug transformation). But in most cases metabolic enzymes in the liver modify compounds into inactive or toxic products that are further metabolised or excreted. Especially about twenty different cytochromes in the liver contribute to this biotransformation. Now chemoinformatic tools can partly predict the bioavailability of compounds as described in the text. 

Chemomformattcs.org This is a norrcorrrmercial website which compiles information on chemoinformatics web resormces arrd provides links to chemoinformatics programs. It also pro ddes datasets for QSAR, QSPR, BBB penetration, CaCOj penneability, etc. There are a total of 44 datasets, which are freely downloadable. It also provides links to molecular sirrrilarity search, online diversity assessment. The datasets are divided according to the rrse irrto binary (active/inactive) datasets, QSAR datasets, QSPR datasets, toxicity datasets, metabolism datasets, permeability datasets, docking datasets, mechanistic datasets, and nrixed/other datasets. 

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