Late Stage Functionalization studies aims to synthetize chemical analogs without the need of using intermediate functional groups. In most cases, conditions to synthetize the desired product should be tuned and the analysis of all the obtained data can be quite time consuming. MassChemSite and WebChembase...
Molecular interaction field (MIF), aiming at describing molecules as their ability to interact with any chemical entity, and related molecular descriptors are one of the most established and versatile concepts in drug discovery. Clearly, any further improvement in the in silico molecular description is highly...
Force degradation studies are aimed to foresee the possible degradants and impurities that can be formed during storage of the chemical under study. Regulatory agencies had been made efforts in the definition of protocols for stability testing, being one of them the “International Conference on...
In the recent years there have been several MS techniques that have been developed that enables the possibility to perform MS analysis in a high throughput manner. One of the techniques is the application of the MALDI ion source in a the Rapiflex system. These techniques open the possibility to run DMPK...
PROTAC is a new class of compounds that tend to have quite a large structure and their metabolic studies could be challenging. Here we are presenting the use of MassMetaSite / WebMetabase in the study of the in-vitro metabolism of a PROTAC compound showing the...
How much the metabolite identification can be automize is a question that many customers have asked us many times in the latest years. Firstly, we provided first the possibility to compute a batch of experiments in MassMetaSite alone or in connection to WebMetabase, but this solution needed to generate a...
One of the keys aspects of today Drug Discovery is the ability to put the data into the context of the intended use of the it and how to extract information from the data. This can be done in a better way when data can be combined...
Mass Spectrometry Imaging is an established and powerful MS technique that enables molecular mapping of tissues and cells finding widespread applications in academic, medical, and pharmaceutical industries. Through user-friendly implementation of image visualization and co-registration, univariate and multivariate image and spectral analysis, and for the...
The combination of high spatial resolution and throughput MALDI imaging capabilities with high-performance Trapped Ion-Mobility Spectrometry (TIMS) separations provides a uniquely tunable platform to address many challenges associated with advanced molecular imaging applications. The capabilities of such TIMS-based platform provide a critical need to the...
Tissue distribution studies of drug and drug metabolites is a key step in the drug development pipeline. Mass Spectrometry Imaging is an established and powerful MS technique that enables mapping of drugs and metabolites directly from tissue without target specific labels or reagents. To achieve...