Chemoinformatics is defined as the application of computers to develop and process chemical data. It involves the study of chemical structures using computational methods and tools. This method involves the storage and analysis of data and inferring the information. It includes the successful designing, organizing, analysis, and visualization of data which is required for pharmaceutical and biotechnology research. Chemoinformatics is being widely utilized in drug discovery & designing, information handling, screening, molecular modelling, analytical chemistry, Quantitative structure-activity relationship (QSAR) and also in polymers, food science and material science. The applications of this technique are in chemical data collection, representation, analysis, database designing, structure prediction, and building statistical model.
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Based on the wide application methods we can segment the chemoinformatics market as follows:
- Drug discovery
- Virtual screening
- Drug analysis and validation
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The utilization of chemoinformatics for the design of new drugs comprises of processing large data, validation of methodologies, and accessing millions of structures. The major driving factors which have driven the growth of the market includes the advancements in the drug development process and use of in-silico techniques. Chemoinformatics allows use of combinatorial chemistry to produce vast number of compounds, molecular modelling to improve drug activity; high throughput screening allowing screening of large number of compounds against a target protein, virtual in-vitro and in-silico models which replaces traditional animal testing models. As this method is able to predict toxicity and assess the risk associated with it and hence it helps in reduction of animal testing. Based on the wide scope of this technique this can be utilized in the following industries:
- Pharmaceutical companies
- Public organizations
- Academic research
- Chemical industry
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However few factors restrict the growth of this market includes expensive chemoinformatics software and requires huge resources in terms of software and hardware. Different companies store the data in an encoded form and follow their own file formats which could be incompatible with different models. Multinational companies need to develop an international unicode for storage of data. This would enable the database to be globally accepted irrespective of type and location. This unicode will also reduce the duplication of information. Currently, there is a growing need of designing an improved chemoinformatics system which will handle the huge data which is generated from HTS operations.
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