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ACD/Labs Blog

Arvin Moser
Drug Trials commence with in vitro and in vivo experiments on nonhuman subjects and observing the effects of the candidate drug(s). These are commonly referred to as the pre-clinical trials. Once safe and effective thresholds have been set, the candidate drug(s) can be administered to human subjects and thus begin the clinical trials. The clinical...

Arvin Moser
The main focus surrounding the Drug Design stage (see diagram in Part 1) is to optimize the hit compound(s) and produce analogues that will increase the activity at the target site. Lead optimization is accomplished through minor modifications of the hit compound. In Drug Design, medicinal chemists aim to build a diverse library of compounds...

Arvin Moser
Following the diagram presented in Part 1, the Drug Discovery stage begins with the identification of a target site that is linked to a disease. (Note: some researchers refer to this as the pre-Drug Discovery stage.) The main goal behind the Drug Discovery stage is to identify or envision a hit compound(s) that can offer...

Arvin Moser
Many new medicinal drugs produced by pharmaceutical companies follow a very similar pathway starting from the inception of the project idea and ending at the shelves of a pharmacy. Each stage in the development of the drug involves various types of chemists, each lending their expertise at synthesizing, extracting, analyzing and testing the new drug....

Arvin Moser
There are many ways to teach the process of elucidating unknown structures. Offering a student a visual guide, such as seeing firsthand a spectral dataset, can enhance the learning process and better equip the student on future work. Presented below is a typical elucidation question from a university test. The numerical values have been extracted...

Arvin Moser
After a long and arduous attempt at an elucidation, it is quite common to be left with more than one candidate structure. In some cases collecting more data is not an option and an exhaustive database/literature search turns up nothing useful, the alternative approach is to synthesize the proposed candidates and then compare the spectral...

Arvin Moser
The approach behind solving a structure elucidation problem is very similar to attempting a math problem or working on a jigsaw puzzle. This similar mental framework shares a basis, but not limited to, on understanding the basic rules that define the problem, and in some cases the creativity and flexibility to redefine the problem. When...

Arvin Moser
I would like to begin the new year with a weblog that summarizes the components of an elucidation process. Each component, shown as a Venn-like diagram below, can blend in with the next until a conclusion is reached. The goal for the elucidator is to exhaust all aspects of each possible component thus ensuring that...

Arvin Moser
For synthetic reactions where rearrangement, derivatization, or cyclization has occurred, a common task is to compare the NMR spectra between the starting material and the product. The similar peaks indicate a structural region where change has not occurred whereas the unique peaks indicate a region where change has occurred. Arguably, this becomes a peak mapping...

Arvin Moser
When the incorrect number of directly-bonded protons are assigned to carbons, the elucidator is left with extra protons. (This can happen in situations with a highly-crowded region on a 1H NMR spectrum.) Where possible, tallying the expected number of exchangeable protons can serve as a warning flag that something is amiss. The following carbons, shown...