There are numerous ways that the 3D structure of a molecule can be elucidated, including the use of our own ACD/Structure Elucidator software. I had the chance to sit down with Dimitris Argyropoulos, our NMR Business Manager, after SMASH 2019 and discuss 3D structure elucidation and the technology involved in its current and future use.
Reliable structure verification of candidate molecules is at the very core of any successful chemical discovery or development program. NMR provides unprecedented levels of information for unraveling the actual structure of compounds, and is an essential tool for chemists to confirm that they made what they intended to make. Read on to learn about ACD/Labs' efforts in the area of structure verification.
Defining Technology Buzzwords: What Machine Learning, Data Lakes and Artificial Intelligence Means for You
Richard Lee breaks down the current technology buzzwords and what you need to know about machine learning, data lakes, artificial intelligence, and more.
For scientists involved in pharmaceutical development, high throughput experimentation is commonplace for activities such as reaction optimization, process development, catalyst screening, and reaction scale-up. While there are many observed benefits of implementing HTE workflows in laboratories, it also dramatically affects corporate informatics infrastructures and there are significant impediments to its utilization. In order to optimize laboratory efficiency and support the lab of the future, the industry requires a technological solution that can help streamline workflows and demonstrate data integrity. That's why we've recently launched Katalyst D2D to solve the industry’s greatest pain points in HT experimentation. Read on to learn more about our new solution for high throughput experimentation and parallel synthesis.
Andrew Anderson muses about our upcoming visit to our 23rd Pittcon conference as we celebrate our 25th anniversary with an exciting new product launch.
Reflecting on 20 Years of Computer Assisted Structure Elucidation: What CASE has Achieved and What Lies Ahead
At ACD/Labs, we are celebrating the 20th birthday of ACD/Structure Elucidator, our most powerful computer assisted structure elucidation (CASE) product. Much like a calculator, CASE is a tool for speeding up spectral analysis and verifying the results of de-Novo Structure Elucidation. CASE has made an amazing impact on our ability to elucidate compounds quickly and accurately by NMR, and has helped spectroscopists solve some of the most challenging elucidations. To better understand how CASE will influence research and development in the coming years, let’s look back on how it has evolved these past 20 years with respect to advancements in modern technology.
ChemSpider, the most robust online chemical structure database owned by the Royal Society of Chemistry (RSC), includes information on over 63 million structures, properties, and more. After ChemSpider’s market research showed that Percepta Predictors and ACD/Name tools are among the top five functions users regularly seek on ChemSpider, we renewed our partnership last month so we can continue to help the ChemSpider team in refining and updating their database to enhance chemical intelligence worldwide.
In pharma, drug substances (and the resulting formulated drug products) must conform to a variety of quality specifications in order to be approved for use by healthcare practitioners and patients. While most of us who have worked in pharma know the various regulatory statutes and advisory guidance (and can quote them chapter and verse!), my belief is that there is a challenge in the practical and efficient implementation of quality practices that support conformance. When considering the increasing ‘fracturing’ of supply chains that support demand for drug substances in both clinical and healthcare systems worldwide, this challenge only continues to grow.
What do you think of when you hear the word predict? Before I started grad school, I probably would have answered that question with crystal balls and fortune tellers. In reality, scientific predictions are calculations based on empirical evidence - not gut feelings. When used appropriately, they play an integral role in expediting academic and industrial workflows, reducing instrument time, and ultimately, saving money.
Analytical data plays a critical role in R&D by supporting critical decision-making on a daily basis. Whether a synthetic chemist is looking to see if their reaction yielded the product they expected, a group of scientists in development are building an impurity control strategy, or experts in manufacturing are collecting data for regulatory submissions, applications of analytical data are ubiquitous. At a time when the volume of insight-rich data one can gather is extraordinary, chemists working in academic research, industry, and non-profit organizations alike face regular challenges in managing and sharing their data.