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: Researchers in drug laborataries often compare their work to finding a needle in a haystack of scientific data. Hardly surprising, considering the high-cost and labour-intensive, trial-and-error process, often spanning a timeframe of 15-20 years involved in drug design and discovery. Indian pharmaceutical and biotech majors like Dr Reddy’s Laboratories, Wockhardt, Sun Pharma, Nicholas Piramal and Ranbaxy are now deploying a new tool of modern drug discovery, called cheminformatics, for lead screening of promising drug molecules of greater importance at earlier stages, as well as for the optimisation of new chemical entities (NCE). Till now, bioinformatics was coming to their rescue through the use of mathematical, statistical and IT tools to manage and analyse biological data.

The idea is to reduce the cost of launch and time to market. Cheminformatics, says Pradep Nair, head (global life sciences practice) of HCL Technologies is being extensively used by several major pharma companies in the drug design space.

“Companies like Orchid, Ranbaxy, Alembic, Glenmark, Wockhardt and Sun Pharma are using it today. Coupled with bioinformatics, this technology would help in drastically cutting short the time for screening potential candidates and designing the right molecule to be synthesised. We would be able to market the drug much faster and reduce the cost of launch,” he adds.

Research trends globally suggest that successful medicines of the future will require new drug discovery approaches that bring more effective medicines to patients faster and cheaper, says Vivek Malhotra, business manager (India, Taiwan & South East Asia), BD Medical—Pharmaceutical Systems.

In this regard, cheminformatics is coming to the rescue of Indian pharmaceutical and biotech companies, fiercely competing with their global counterparts and dealing with generic drugs, to explore new drug molecules, especially in the areas of oncology, dermatology, cardiac disorders and therapeutics for the aging population.

Within the field of offshoring of high-end knowledge work or knowledge process outsourcing (KPO), cheminformatics is poised to make huge strides too.

A quick glimpse of different ways in how companies in the drug design and discovery arena can avail of cheminformatic solutions: a drug discovery department can quickly index and search its massive chemical compound collection. A software company can develop an application that predicts dozens of physiochemical properties from molecular structures. A pharmaceutical or biotech research company can implement a scientific information management system for chemical registration, structure, and substructure searching.

Cheminformatics, says Anuradha Acharya, CEO, Ocimum Biosolutions, uses computers for the management, mining and analysis of chemical structures, churned out during the drug design and discovery phase. This includes creating, searching and maintaining databases of chemical structures with the help of computers. It makes it possible for pharmaceutical and biotech companies to use cheminformatics to plan and automate processes related to the chemical synthesis of possible therapeutic compounds.

“Cheminformatics is very much an integral part of biotech and pharmaceutical processes. Its application helps us decide well in advance the chemical entity that forms the strongest contender,” she adds.

Interestingly, players like Ocimum, Strand Life Sciences and Persistent have taken up interesting work from major global players across both industry and academia. They are working on large projects like deploying laboratory information management systems, intelligent algorithmics and data analysis projects.

Cheminformatics technology can help scientists maximise the value of data resulting from their research, says Surojit Bose, founder of LeadInvent Technologies, an IIT-Delhi startup, engaged in developing bioinformatics and cheminformatics solutions.

“Pharmaceutical and biotech companies deal with massive amounts of data. Much of that data is tens of millions of chemical compounds during discovery and development. Researchers need systems that allow them to store, register, track, and audit these compounds, and then search them across databases containing millions of chemical structures,” he adds.

To put things in perspective, the recent flood of data from genomic sequencing, functional genomics and proteomics has given rise to the field of bioinformatics, through which vast amounts of genomic data produced globally is stored, managed, retrieved, analysed and integrated. This data involves the use of advanced data capture, data warehousing and data mining techniques. In simple terms, bioinformatics uses mathematical, statistical and IT tools to manage and analyse biological data.

The rising tide of data being generated by high-throughput approaches to drug screening is slowly bringing about a chemical revolution. Cheminformatics includes programming in a high level language, molecular simulation and modelling, study of chemical databases and information systems, data mining and analysis. It also involves storage, display, and searching of chemical structures as well as their physical and biological properties.

For the pharmaceutical and biotech companies, there has been a growing importance of cheminformatics to the extent that it has become an integral part of their research efforts. It is a fact that chemists understand the images only as chemical structures. To read into chemical language, cheminformatics is fuelling to understand the indexing of chemical structures, which is indeed a big challenge for pharmaceutical companies.

Says Prashant Naik, business leader (informatics division), Jubilant Biosciences, “Cheminformatics is largely used for screening smaller molecules to find their toxicity. Through this, toxic-like molecules in the drug discovery process are analysed. In addition, factors for identifying drug-like molecules to understand the inherent known chemical properties and its target can also be identified.”

No wonder, almost all big pharmaceutical companies, including Dr Reddy’s Laboratories, Sun Pharma, Nicholas Piramal, Ranbaxy and Wockhardt are using it to screen new compounds, especially natural compounds, in areas like oncology, dermatology, digestive enzymes, etc.

Explaining the market dynamics, Ashwin Sivakumar, head of marketing, Ocimum Biosolutions, says India is well positioned to competitively offer services in the field of cheminformatics. “There is abundance of naturally-occuring compounds and a strong intrinsic knowledge on chemisty and bio-related chemistry, coupled with the availability of skill-sets in niche areas like computational visualisation, predictive techniques and data management. This holds a lot of potential for India to emerge as an ideal location cheminformatics, especially with big biotech and pharmaceutical companies setting up processes here,” he adds.

Interestingly, the requirements in this segment are customised and custom services need integrated competencies. These requirements will continue to exist as process protocols associated with industries like biotech and pharmaceuticals continue to change. As Sivakumar puts it, this is mainly because allied technologies and support systems for research and development processes will undergo steady changes. Recent estimates suggest that the market for discovery-related outsourcing is growing around 20% per annum. Looking at the new trends in cheminformatics, the potential lies in undertaking work of combinatorial library design, integrated visual platforms for screening, compound management for better chemicals and drugs, chemistry-based knowledge repositories, etc

Meanwhile, there is an emerging business too. As Prashant Naik puts it, “virtual libraries are becoming the order of the day to screen all kinds of molecules.”

Similarly, modeling or docking studies that are virtually done on a computer to identify drug-like molecules, too is gaining ground. Besides, outsourcing is happening to calculate statistical properties or establish structure activity relationship.

Already, India offers substantial cost advantages—often as much as 40-60%—in the areas of contract research and clinical trials. By offshoring data mining and analytics, cost advantages can rise as high as 70%.

The R&D that could be outsourced relates to areas such as molecular biology, DNA sequencing, molecular biology software packages, and molecular modeling. Incidentally, an initial step in outsourcing has been taken by the Indian Institute of Chemical Technology (IICT) and Evolva, a Swiss biotech company, who has signed an agreement to collaborate in medicinal chemistry and cell biology. Partnerships programmes are just evolving with the National Chemical Laboratory, Pune as well. cientific advances from discovery research, especially after gaining access to genomic sequence, have dramatically enhanced information on the drug targets. These together with clinical studies have resulted in massive data. It is obligatory to transform these into knowledge.