Drug development/identification software

Appendix 17 Multi-parameter Drug Development/Identification Software ... 

Instrument advances in recent years have led to an everincreasing quantity of data that require examination. The automated identification of metabolites and their structures will be crucial to the success of biotransformation studies in drug discovery. Several software packages have been developed that accelerate various stages of this process. One such program is Metabolite ID 1.4 for Analyst from Applied Biosystems/MDS Sciex. Other instrument vendors offer similar software packages to help in metabolite structure elucidation. Metabolite ID 1.4 for Analyst will acquire full-scan chromatographic data of... 

Recently, significant progress has been made in the development of software for the prediction of drug metabolites and the automated identification of metabolite peaks from the complex mixtures. The next step, automated assignment of biotransformations and fragment ions, will be a major focus for scientists involved in drug metabolism studies. In addition, the attempts will be made in the development of in silico tools to predict the rate of metabolism and drug metabolism enzymes involved in the metabolism. 

The major impetus for the development of solid phase synthesis centers around applications in combinatorial chemistry. The notion that new drug leads and catalysts can be discovered in a high tiuoughput fashion has been demonstrated many times over as is evidenced from the number of publications that have arisen (see references at the end of this chapter). A number of )proaches to combinatorial chemistry exist. These include the split-mix method, serial techniques and parallel methods to generate libraries of compounds. The advances in combinatorial chemistry are also accompani by sophisticated methods in deconvolution and identification of compounds from libraries. In a number of cases, innovative hardware and software has been developed tor these purposes. 

The advent of all the new ion sources and mass analyzers, along with the recent development in data-acquisition and handling software, have significantly improved quality and detailed information acquired for identification of unknown structures. These methods can be readily used for rapid frontline identification of drug metabolite structures in early drug discovery. 

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