Characterizing unknown compounds is challenging work. Our software allows you to use analytical data to quickly dereplicate and verify chemical structures. For novel compounds, use our applications to quantitatively evaluate the fit between a proposed structure and experimental spectra.
ACD/Labs is a world leader in structure elucidation and dereplication software, so you can identify your impurities with confidence.
- Determine impurity identity from mass spectroscopy and NMR data
- Perform de novo elucidation for complex unknown structures
- Automatically sort and filter the best structure candidates based on structure/spectrum fit
- Deploy in-house structure elucidation models based on your proprietary data
It is not enough to identify an impurity’s structure; the next challenge is determining its safety profile. Even when a substance is below the threshold of concern, you must demonstrate that it is safe.
Avoid weeks of work in the laboratory or expensive off-site testing. Use predictive software to determine the toxicological properties of novel compounds in a fraction of the time. ACD/Labs offers a state-of-the-art prediction platform to investigate your pharmaceutical and chemical impurities at the click of a button.
- Predict mutagenicity, clastogenicity, carcinogenicity, endocrine disruption, and more
- Save hundreds of hours of unnecessary biological assays
- Use the predicted data as part of your ICH M7 submissions to regulators
- Build machine learning models based on your in-house data
Chromatography is essential for the proper quantification and separation of impurities. Unfortunately, chromatographic method development is often time-consuming and unsystematic, leaving your team with an unreliable method.
Take the guesswork out of method development. Streamline chromatographic methods by combining physicochemical property predictions with method optimization tools to efficiently generate robust separations.
- Calculate logP, logD, and pKa to assist with chromatographic method development
- Predict retention times for target compounds using groups of structurally similar molecules
- Use simulations and resolution maps to identify the most robust conditions
- Share and standardize chromatographic methods across your organization
Developing impurity control strategies is a major challenge. Pharmaceutical and chemical development involves coordinating a team of scientists. Spreadsheets and PDFs are not designed to handle the analytical and process data your team needs.
With a chemistry manufacturing and controls (CMC) decision support tool, you can bring together data from across an organization into one piece of software, so your team can make decisions faster and focus on the science.
- Simplify fate and purge experimental data management
- Develop impurity control strategies using Quality by Design (QbD) principles
- Improve product quality by connecting supply chain information with analytical data
“[The] Software provides a platform for the paperless flow of information from raw data files that has reduced data analysis cycle time from more than a week to less than a day.”
“We are generating knowledge too fast to stay in people’s heads. ACD/Labs has helped us create a repository of knowledge that doesn’t forget, doesn’t go senile, doesn’t retire, and doesn’t leave the company for a competitor.”
“An automated intelligence workflow was implemented that has led to enhanced integrity and quality of compounds submitted for biological testing.”
“Clearly the industry-standard PhysChem prediction models and deserve the position. They are the most consistent predictions that are applicable and usable in more complex models of drug-likeness.”