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ACDLabs
This work demonstrates the simultaneous optimization of 3 chromatographic parameters with only 12 experiments. The use of such software tools can help the chromatographer work with minimal time and resources to develop a method in which they have full confidence. Such tools could be further extended by combining them with other useful chromatographic algorithms like...

ACDLabs
Critically Examining Data Management in ADC Development and Research Antibody Drug Conjugates (ADCs) are a class of therapeutics that utilizes the specificity of monoclonal antibody (mAB) to enable targeted drug delivery. With more than 180 ADCs currently in clinical trials, the ADC market is predicted to grow from $2-3 billion today to over $13 billion...

ACDLabs
Spectrus JS (JavaScript) is the first commercially available browser-based application for processing 1D and 2D NMR data. Being operating system-independent and vendor agnostic, users can process all their NMR data anywhere with internet access. Toronto, CANADA (March 29, 2021)—ACD/Labs, an informatics company with over 26 years of expertise in providing analytical and chemical knowledge management...

ACDLabs
Mass spectrometry has changed a lot over the last 20 years, and it’ll change even more over the next 20. Some of that change has been driven by hardware advances, but we’re also capable of collecting, analyzing, organizing, and storing a lot more data. How have the last 20 years looked, and what are the...

ACDLabs
In the second webinar of our series, we will advance to unknown structure elucidation using computer assisted structure elucidation (CASE). CASE systems have significantly contributed to de novo structural elucidation of thousands of natural and synthesized compounds. Here, we will demonstrate how by using a molecular formula, CASE can find the chemical structure that best...

ACDLabs
NMR spectroscopy is a powerful tool for structural analysis of solids, especially if it is complemented by computations of NMR observables, such as chemical shifts and quadrupole coupling constants. In paramagnetic solids, chemical shifts can be greatly affected by hyperfine couplings among the unpaired electrons and atomic nuclei. In this study 13C MAS NMR spectra of...

ACDLabs
Several organic molecules of low molecular weight (<150 Da) are demonstrated to have substantial membrane-lytic potential despite having a low predicted lipophilicity (logD < 1 at neutral pH). In aqueous liposome dispersions, 38 aromatic compounds were tested for their ability to either promote lipid hydrolysis or directly participate in chemical reactions with lipid molecules. Behaviors observed...

ACDLabs
Knowledge about the release behavior and drug retention properties of colloidal carriers is of essential importance for quality control as well as to predict in vivo performance. When conducting release studies from such systems, the release media should preferentially contain lipophilic acceptor components in order to mimic physiological conditions. In this study, transfer from a...

ACDLabs
C&EN spoke with three Pfizer scientists about their efforts to standardize access to analytical data, and the recent webinar they gave on the topic with ACD/Labs.