Abstract
Chemoinformatics provides computer methods for learning from chemical data and for modeling tasks a chemist is facing. The field has evolved in the past 50 years and has substantially shaped how chemical research is performed by providing access to chemical information on a scale unattainable by traditional methods. Many physical, chemical and biological data have been predicted from structural data. For the early phases of drug design, methods have been developed that are used in all major pharmaceutical companies. However, all domains of chemistry can benefit from chemoinformatics methods; many areas that are not yet well developed, but could substantially gain from the use of chemoinformatics methods. The quality of data is of crucial importance for successful results. Computer-assisted structure elucidation and computer-assisted synthesis design have been attempted in the early years of chemoinformatics. Because of the importance of these fields to the chemist, new approaches should be made with better hardware and software techniques. Society’s concern about the impact of chemicals on human health and the environment could be met by the development of methods for toxicity prediction and risk assessment. In conjunction with bioinformatics, our understanding of the events in living organisms could be deepened and, thus, novel strategies for curing diseases developed. With so many challenging tasks awaiting solutions, the future is bright for chemoinformatics.
Highlights
From the very beginning, chemistry has derived most of its knowledge from observations and from data acquired through these observations
Much more efforts should be put into the development of methods for computer-assisted synthesis design, computer-assisted structure elucidation and the prediction of the course and outcome of chemical reactions given the importance of these tasks
New global approaches to drug design covered by names like chemogenomics or pharmacogenomics have been introduced, fields that ask for the collaboration of chemoinformatics with bioinformatics
Summary
Chemistry has derived most of its knowledge from observations and from data acquired through these observations. Seemingly unrelated, as all of these studies initially were, it was realized more and more that the different developments had to struggle with similar problems, with the representation, manipulation and retrieval of chemical structure information [12]. Many of these approaches to develop computer methods for chemical applications were using the same mathematical methods for analyzing chemical data or for building quantitative models. I want to give a personal view on some important achievements and interesting challenges that chemoinformatics could meet This should serve to stimulate further research and development for understanding chemical phenomena
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