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Applications of Cheminformatics in Pharmaceutical Research & Chemical substructures in Drug Discovery

Press Release   •   Oct 07, 2016 14:11 IST

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

Others

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

Based on geography, chemoinformatics market can be segmented into five major regions: North America, Europe, Asia Pacific, Latin America, and Middle East & Africa (MEA). At present, North America holds a leading position in the market as it observes heavy investments in R&D initiatives, technological expansions and integration of pioneering technologies, major players present in the region, and occurrence of lifestyle related diseases. Europe is followed by North America in the chemoinformatics market due to it is considered as a major hub for geriatrics. Asia Pacific is observed as a growing market due to the increasing research activities and drug development initiative in the region. Many multinational companies are setting up their business base in this region as it aids in low manufacturing and labor cost, less stringent regulations and additionally huge government initiatives which focuses on improvising R&D infrastructure for market growth.

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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It is expected that with due course of time, there will be an influx of well-established players in the chemoinformatics market. Some of the key companies operating in the chemoinformatics market are Agilent Technologies, Accelrys Software Inc., OpenEye Scientific, BIOVIA, Bio-Rad Laboratories, Inc. PerkinElmer Inc., Schrödinger, LLC, Chemical Computing Group, Inc., Certara, L.P., The Cambridge Crystallographic Data Centre (CCDC), KNIME.COM AG, EPAM Systems, Scilligence Cambridge Soft ACX, Simulations Plus, Inc., Advanced Chemistry Development, Inc. (ACD/Labs) and ChemAxon, Inc.

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Transparency Market Research (TMR) is a global market intelligence company providing business information reports and services. The company’s exclusive blend of quantitative forecasting and trend analysis provides forward-looking insight for thousands of decision makers. TMR’s experienced team of analysts, researchers, and consultants use proprietary data sources and various tools and techniques to gather and analyze information.