As the number of existing products increases, and as resistance develops, new leads get harder to find. But scientists can direct their search to more productive paths by using predictive tools. Rather than experimenting first and disqualifying compounds later for poor chemical and safety characteristics, save experimental time and money by predicting toxicity and physicochemical parameters earlier.
When synthesizing candidate active ingredients, how do you know you’ve created the right structure? Usually, by running NMR or MS. But analyzing the data takes significant expert time.
Structure elucidation software speeds up the process. Rather than asking an expert to assign structures from scratch, use the software to predict spectra and match predictions against experimental results. Also, find similar spectra you’ve collected in the past with spectral search. Chemists review the results—and get more structural confidence in less time.
Every minute, more data is created in your organization. And that’s great—but then you have to manage it. Without clear processes and easy tools, potentially useful results get relegated to the digital dust-covered cabinet.
We provide ready-to-use and custom-built data management solutions. Our software helps you store all your information in one place, including raw data, results, and metadata. And we work with data in all major instrument formats, so your database becomes a true, searchable, one-stop-shop. Never worry again that you’re repeating work from months or years ago.
You want quality from every stage of your production process. You need to know where impurities appear, their concentration, and when they get removed. But it’s time-consuming to assemble data from different batches (some produced by contractors), across the synthetic route, and from various analytical techniques.
We help you collect all the information needed for impurity tracking in one place. With our CMC (chemistry, manufacturing, and control) decision support tool, Luminata, you can view batch provenance alongside reaction schemes and analytical data. And with help from our professional services team, you can even send data automatically from instruments to Luminata.
Ever greater attention is being paid to safety—which means ever more tests. Our predictive tools help you evaluate compound safety before running experiments, which saves time and money and reduces reliance on animal testing.
We also support metabolite identification (MetID) experiments, with software for processing and connecting all your MetID data. Get the project-level overview of your compound’s metabolism, and make decisions faster.
Of the top 10 products used for US crop farming in 1968, 6 are now banned.* And with increasing scrutiny, especially in the EU, the need for supporting data can hold back projects.
We help with compliance and regulatory submission by providing easy report creation. Quickly find all the results you need, tied to their original data, to answer regulatory authorities’ questions. Control data integrity by tracking database record creation, editing, and deletion. Finally, register your compounds accurately and reduce unnecessary legal tangles with our structure drawing and naming software.
*Phillips McDougall, (2018). Evolution of the Crop Protection Industry since 1960. Phillips McDougall Agrobusiness Intelligence.
“We at Dow have used [ACD/AutoChrom] extensively for small molecule separation and developed many methods for both in-process samples and final product. We highly recommend [the software] to anyone who does LC method development.”
“ACD/Labs’ database software allows us to archive all our data from MS/NMR/UV/IR instrumentation. The software is vendor neutral so has no bias to any particular data format. The databases are searchable in a huge number of ways.”