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European Biopharmaceutical Review

Chemical Weapons

One of the most important business management challenges for chemistry departments in the global life sciences industry is dealing with controlled substance compliance. Controlled substances are compounds which are subject to legislation for their production, import/export, supply, use, possession and disposal – for example, narcotics, psychotropic drugs, explosives, hazardous materials and toxic agents. The production and handling of these substances is highly regulated, due to concerns about their negative effect on human health and the environment.

Legislation at local, national and international levels is becoming increasingly complex, as well as varying widely in its form and the frequency of updates. R&D departments of pharmaceutical companies and other life sciences organisations are among those who must comply.

Verification Need

Since companies across the industry routinely work with controlled chemicals, it is essential to have adequate systems in place to verify whether the compounds they produce, purchase, store or transport fall under any controlled substances regulations. Furthermore, during this age of externalisation and collaboration, when much of the R&D operations of parent companies are outsourced to contract research organisations (CROs), often located in other countries, the controlled substance process becomes even more complicated.

It is the responsibility of pharma companies to make sure their compounds satisfy the legislations of the countries where their CROs operate. However, there is currently an urgent need for a comprehensive system that offers the ability to readily check whether substances fall under any control compliance regulations locally, nationally or internationally, before starting working with the CRO.

Although some Big Pharma companies may have developed internal measures to satisfy this need, a more thorough, robust and consistent system that helps maintain compliance, regardless of geographic location, and will adapt with the rapidly changing legislation requirements, is highly desirable. This will allow support not just to R&D, but other business functions such as purchasing, shipping, legal and forensics departments.

Cheminformatics Systems

In recognition of the need for a more joined-up system, cheminformatics solutions are being developed by supporting industries, initiated by the Pistoia Alliance (1). Some of the optimum features and functionalities are outlined here.

These web-based applications would allow researchers to carry out fast searches – for example, by structure, names, simplifi ed molecular input line entry system strings, synonyms, and Chemical Abstracts Service, Drug Enforcement Administration and PubChem numbers – against a constantly maintained, high-quality legislation database covering a wide range of geographical areas.

This legislation database must be chemically intelligent, which means that it should be able to translate legal words into the universal language of chemistry – a database of millions of molecules stored in their structural representations.

System Capabilities

Although the basic judgment mechanisms that define whether a molecule is contained by the directory might be conceptually different from tool to tool, the end result must be the same to ensure users that they are safe and operate according to the relevant laws of the countries of interest.

Robust search methods should be used, taking into account any possible isomers, salts, ester and ether forms of molecules, in order to make sure that omissions are avoided and that only regulated structures are detected. Not only structure-search methods should be allowed, but also text-search for any other information related to controlled substances, and the system should have the capability to retain this related information.

A direct access to the legislation itself would be an added bonus, especially if users could quickly review certain pieces of legislation and either be provided with the list of countries where those regulations apply, or simply have the ability to check if they apply in a specifi c country or region.

For obvious reasons, users should have the option to have the legislation translated into their language of choice. Since these tools would have web-based interfaces, the translation could be done using the integrated translators that already exist in almost all commonly used web browsers.

Customised and Compatible

Another main feature of these tools should be the ability to customise them according to the preference and requirements of the actual organisations. Furthermore, organisations should be able to add their own additional compounds, restrictions, guidance, documents and Markush rules, all in a simple and intuitive manner.

Since these tools would be web-based applications, security is a big concern. The software should sit behind an organisation’s fi rewall or, alternatively, a fully hosted cloud solution should be available.

Finally, a major requirement for the architecture of the software is to be able to connect to third-party applications such as electronic laboratory notebooks (ELNs), registration systems, inventory management systems or workflow-based tools using web services – for example, simple object access protocol (SOAP). This would allow users to put controlled substance checking into a higher level context and integrate it into actual everyday workflows (2,3).
The Next Level

Despite the existence of earlier seed projects fulfilling the needs of occasionally surfacing controlled substance requirements from companies, there is currently no industrywide accepted solution to this problem.

However, the Pistoia Alliance – a global, not-for-profit, precompetitive alliance of life sciences companies, vendors, publishers and academic groups – has been working to take early applications to the next level. The Alliance aims to lower barriers to innovation by improving the interoperability of R&D business processes.

In particular, two companies – ChemAxon, in collaboration with Patcore, and Scitegrity – are currently working to develop state-of-the-art systems with many of the preferred features and functionalities set out here (4,5). The aim is to make the system chemically aware and to practically build generic rules covering specific instances to minimise false positives and negatives.

For example, ChemAxon's web- or client-based system is for bench access with MS Excel, Word, HTML, SDF and PDF output. It allows esters, ethers, salts and other isomeric forms to be considered, and specific substituents can also be described so that only specified forms of target substances give an alert. The system features a variety of simple and intuitive interfaces designed for bench users; it can be integrated into in-house systems or workflow tools via SOAP web services or command line.

There are interfaces to create new rules and redefine check levels (geographic groupings of legislation), as well as tools to check history logging. For this, the system relies on an up-to-date and extensive knowledge base made up of relevant published legislation for all major geographic areas. Legislative updates are to be provided regularly and can be installed easily by users.

Market Solutions

Projects such as this are already generating a lot of buzz across the industry – and the market for these solutions upon their commercial launch may not just include pharma and life sciences companies, but also extend across the whole spectrum of the chemical industry.

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Aurora Costache is a Field Application Scientist at ChemAxon. She received her PhD in Organic Chemistry with a focus on cheminformatics from Marquette University, before joining the New Jersey Center for Biomaterials at Rutgers University as a Research Associate. Here, she developed QSPR and QSAR methods to predict properties and biological responses of novel biomaterials for implantable devices, as well as providing insights for the drug encapsulation and loading into polymeric self-assembling nanoparticles for targeted cancer treatment. Aurora also held an Application Scientist position with another cheminformatics solution provider.

Krisztian Niesz
currently heads the Application Science Department at ChemAxon. He holds a PhD and an MSc in Chemistry from the University of Szeged, Hungary. Krisztian conducted postdoctoral research on nanostructured nobel metal particles at the University of California, Berkeley. He also worked at the Institute for Collaborative Biotechnologies at the University of California, Santa Barbara. Krisztian has two years of industrial experience with microscale flow instruments for pharmaceutical chemistry, and is the co-author of several peerreviewed scientific papers.

Aurora Costache
Krisztian Niesz
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