Across an R&D lab, there’s a torrent of data and an ever-expanding number of workflows to keep in check. And volume is not the only challenge; each analysis may require different data formats or sometimes even multiple formats within a technique. Keeping track of such data manually can be time consuming and prone to errors, and standard spreadsheet software like Microsoft Excel or Google Sheets is not equipped to understand and display chemical formulas or structures, which are essential components of processes like drug development.
Enter scientific software company Advanced Chemistry Development, known as ACD/Labs. Now a leading provider of software solutions for R&D laboratories, the Toronto-based company was founded in 1994 by two chemists. Its first products included software for predicting the NMR spectra and partition coefficient (a measurement of a substance’s hydrophobicity) of a given chemical structure, and generating likely tautomers (a structure that creates the same compound with the movement of a hydrogen atom). Early offerings also included a catalog of names and structures for over 85,000 chemicals frequently used in therapeutics, as well as software called ACD/ChemSketch, which allows users to draw and visualize two- and three-dimensional models of chemical structures on their computers.
In the years since, ACD/Labs has developed over 25 products with a mission “to develop a platform that allows rich analytical data to be incorporated into Laboratory Informatics systems with little-to-no loss in fidelity,” Andrew Anderson, vice president of Business Development, told┬áAmerican Pharmaceutical Review in 2018. In line with that goal, ACD/Labs offers two informatics platforms: Spectrus, which lets users organize, view, and analyze LC/MS, NMR, GC/MS, HPLC, Raman, IR, and other analytical data gathered on instruments from multiple vendors across an organization, and Percepta, which allows users to train molecular models based on experimental data to discover and optimize novel compounds.
According to the company, 14 of the top 20 global pharma companies use Percepta, and its products are used by 4,600 other organizations worldwide. Bringing together analytical and process data in one piece of software allows researchers to focus on the science rather than juggle files, Joe DiMartino, solution area manager, wrote in European Pharmaceutical Review in 2021.
In addition to its software offerings, over the years, ACD/Labs has worked with the Chemical Abstracts Service to publish predicted molecular properties for 12 million chemical structures, collaborated with the US Food and Drug Administration (FDA) to develop quantitative structure-activity relationship (QSAR) toxicity models for FDA regulatory and research applications, and integrated its products into analytical instruments from vendors including Agilent, PerkinElmer, and Thermo Fisher.
Outside the lab, the company developed an educational licensing program for students in high school and university chemistry classrooms, and created a free version of its popular ChemSketch software for academic groups and individual users. In June 2020, this version of the software hit 2 million downloads, with ACD/Labs reporting a 40% bump over the first months of the COVID-19 pandemic as teachers needed online learning solutions that brought the laboratory home for students. “Years ago, we viewed the release of ACD/ChemSketch Freeware as a downloadable resource for educational and personal use, and as our contribution to the field of chemistry,” said Daria Thorp, president and CEO, in a press release at the time. The surge in interest “underscores the critical importance of scientific software and online learning tools in academia today.”