Can’t find that reagent? More and more software packages and solutions are available to help.

Not too many years ago, the problem of managing a chemical storehouse might have been considered a challenge, but one that could be solved with a reasonable amount of software acumen, most likely involving a mainframe database and customized programming.

Things have changed significantly over the past decade, most importantly in the evolution of the drug discovery practice in pharmaceutical and biochemical companies. Now, most companies use multiple techniques such as high-throughput screening, robotics, and combinatorial chemistry to generate as wide an array of chemical compounds as possible with the ultimate goal of finding just a few compounds that show promise.

The number of chemical compounds used by pharmaceutical companies a few years ago was limited to a few thousand per year. But in the new drug discovery process, hundreds of thousands of compounds may be needed or generated in a given year. The problem of managing the inventory and tracking the characteristics of such a large number of compounds has increased dramatically.

Fortunately, there are a number of chemical inventory software packages on the market, ranging from very flexible general purpose programs to those written as custom software programs for a particular industry or company. This review contains a sampling of such programs, but there are numerous customized solutions and other types of tracking software that can be used for chemical inventory tracking (see table, “Chemical Inventory System Vendors”).

CISPro
The chemical inventory arena is a familiar one for ChemSW, a chemical software company with more than 2000 installations worldwide. ChemSW started by selling chemical software written by other companies, and while it continues to do so, its own chemical inventory software is its cornerstone product.

The CISPro 2000 Enterprise system is a high-performance, relational database system for tracking chemicals and other laboratory supplies. With CIS, users can maintain a listing of all the chemicals in the facility, keep track of their location and quantity, monitor who uses them and how much they use, and generate reports listing chemicals by location, vendor, name, CAS number, formula, and more. To allow easier reporting of how much of a chemical is left, CISPro can interface with Mettler Toledo balances to automatically add or subtract chemical amounts directly from the balance.

The company’s latest software, introduced in November 2000, is Version 5.0, which includes enhancements that allow greater use of external references and e-commerce services. There is a link to the Toxic Substances Control Act inventory, which contains more than 60,000 chemicals regulated by OSHA and the EPA. ChemSW also provides its own chemical reference tool, called ECID (Everybody’s Chemical Inventory Database) that provides hazard classifications for more than 50,000 chemicals. This new version also includes a structure search capability that allows users to search databases by structure and substructure using the industry standard “.mol” file format.

As far as scanning devices go, CISPro can be implemented with Symbol Technologies’ wireless palmtop scanner, which runs the Palm OS and CIS software. Users can scan chemicals anywhere in a facility and immediately uplink the information to the database using a wireless network.

ChemSW has responded to pharmaceutical industry requests by developing audit trails and electronic signatures for 21 CFR Part 11 compliance. This enhancement brings several security features to the software, such as multiple security levels, transaction logging, and signature verification. The supervisor or administrator can easily control changes allowed for each user or class of user, and the results are tracked in the database.

EMAX
EMAX is an inventory program offered by EMAX Solutions (a subsidiary of SciQuest), which specializes in chemical e-business, especially as it relates to the pharmaceutical marketplace. EMAX offers a variety of programs, including EMAX Reagent Manager and EMAX Substance Manager. The Substance Manager program is designed to aid in tracking the entire life cycle of potential drug candidates, while the Reagent Manager is targeted at maintaining a chemical inventory.

With the EMAX Reagent Manager program, the user can search for chemicals in an in-house database or from chemical catalogs contained in the Available Chemical Directory (ACD) database. With the optional Desktop Productivity package, Reagent Manager uses direct Web access to find chemicals through its parent’s Web site, www.sciquest.com, or from other manufacturers such as Sigma-Aldrich.

The normal process of searching, selecting, and placing the electronic purchase order is available. In addition, Researcher Desktop allows users to keep track of a particular container and maintain a history of owners and locations. The software can also document receiving, splitting, transferring, and disposing of containers. A bar code module is optional.

Advanced container tracking helps companies maintain a complete history of the chemical throughout its life cycle—from initial searching to disposal—in compliance with EPA regulations.

SMART
SMART is produced by MDL Information Systems, a company that also provides software for discovery informatics in life sciences and chemistry.

The approach MDL has taken is to produce a Web-based application that runs in conjunction with MDL’s ISIS (Integrated Scientific Information System) architecture. ISIS is an application development framework that the company uses to provide other software products for electronic lab notebooks and for tracking candidates for pharmaceutical drug discovery.

An Oracle relational database version of MDL’s ACD, the Chemical Products Information (CPI) file, is used. ACD is generally updated twice a year and includes nearly 1000 worldwide chemical vendors. According to MDL, the information comes directly from vendor databases and is often available before it is published in an annual or biannual catalog. ACD includes prices, sources, and safety requirements.

Search criteria include the expected name or synonyms (plus “starts with”, “ends with”, and “contains”) and multiple variations of molecular weight (“greater than”, “less than”, “equal to”, etc.). You can also search the chemical structure, substructure, or similar structure, the chemical formula, CAS registry number, or the expected and permanent locations. The program can also import chemicals manually from the ISIS draw program, in which you can readily draw molecular structures or parts. The program will search the database for that structure and display the results in a variety of formats, including a grid of full molecular structures or a simple table of compounds.

Users or sites can choose to view chemicals available from all vendors or from a preferred list of vendors. Once the chemicals are selected, the user can add the cost to a designated cost center and/or project and select the priority with which to handle the order.

When the chemical is received, the container type and location are selected and a bar code is generated, completing the process. SMART can also generate reports from the database, showing chemical location and a variety of relevant information including storage time and the amount of material remaining.

TemboChem
TemboChem was developed by M. H. Chew and Associates, a California-based consulting company that specializes in environmental safety and health. Consequently, the program is aimed squarely at chemical personnel who work in industries in which the requirements include not only tracking the chemical inventory, but also the equipment often used in environmental matters, such as emergency response apparatus.

A separate module allows tracking of fixed assets such as chromatographs and spectrophotometers. The software also allows tracking of radioactive isotopes and generates reports that are needed for EPA compliance. The program uses Microsoft Access for its database functions and a bar code system for fast data entry.

Inventory is done with a portable, handheld computer/bar code scanner and uploaded to the TemboChem database. Inventory information about a particular item is entered in the field using a Videx Omniwand bar code reader, a DOS-based wand for field data entry.

The entire database can be downloaded to a data card that the wand carries. Through prompts on the Omniwand’s screen, users can enter information about the item and then scan the bar code of each item. Once this process is complete, the PC data card from the wand is used to upload the information to the desktop or laptop computer.

ChIM 5.0
ChIM 5.0 is produced by Vertere, a Rhode Island company that specializes in inventory programs that use bar codes. The origin of the name is the Latin vertere, which means to turn about or transition. In addition to chemical inventory, programs are available to track fixed assets and equipment.

ChIM also allows the requisite searching by chemical name, structure, and other categories. It generates purchase requisitions to simplify the ordering process. ChIM’s integrated bar code technology and relational database design allow users to track individual containers. A variety of scanning devices can be used with ChIM either at the PC or in the field. Portable data collectors use prompts to guide users through data entry to receive, transfer, dispose of, or relocate chemicals.

The program is able to generate more than 100 standard reports, as well as ad hoc reports using the integrated custom report writer. There is also an automatic e-mail notification feature for delivering reports to management.

ChemCore
Tripos is well known for its drug discovery software, but the software company has also built a chemical inventory system, marketed as ChemCore, for its own labs. It is now offering the software to other companies as a customized solution. Software development on ChemCore began in 1998 at the Tripos chemistry labs in the United Kingdom and the system has been evolving ever since. It is based on an Oracle database and is composed of several enterprise-level components that can be adapted to customers’ individual needs. The technology uses the customer’s choice of bar coding and tracks chemicals and containers (who has them and where) as well as newly made compounds.

Tripos typically offers the inventory software as an addition to its other information technology solutions; therefore it is a highly customized product.

Summary
Chemical inventory programs on the market each have particular strengths and areas of specialization, mainly differentiated by those designed for pharmaceutical and biochemical companies and those for environmental organizations. Options are available in a range that suits everything from big corporations to small firms, allowing small companies to use off-the-shelf products and large companies to use highly customized solutions for their computer inventory tracking needs.