Video – Page 3 – Mass Analytica

Data and Prediction on the same place

Solutions for Pharma DMPK

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 with in-silico tools where one can use the MetID information to help the design of new compounds that later can be predicted to see if the hypothetical structure is better than the existing one. Also, the study of the physicochemical parameters and the prediction of the ADME can come together with the metabolic measured data to better define what is the next step to be done. During this presentation we will show our interpretation to do this task in a simple and integrative manner.

Automation of Metabolite identification

Solutions for Pharma DMPK

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 sample list copying and pasting the file names, Secondly we generated the Autoprocess system which needs a specific name nomenclature. IN both cases there was the barrier of running MassMetaSite as a separated process from WMB and the connection between the software was always a hurdle. In this presentation we will show to you the new concept of running MassMetaSite within WebMetabase that makes the data processing simpler, without out the need of sample list and having all the control in the database system ensuring traceability from the raw data files to the process data. Finally, a number of actions have also added to better automatize and ensure data retrieval and visualization like the Gap filler or adding custom columns.

PROTAC Metabolite Identification

Solutions for Pharma 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 impact of the different settings in the output, from the point of view of peaks and structures detected to the time for processing the data.

DMPK workflows: HT MS for clearance determination

Solutions for Pharma DMPK

Waters UNIFI Scientific Information System encompasses data acquisition, processing, visualization, reporting, and other tools within a networked laboratory environment. Prior MassChemSite 3.0, data providing from UNIFI specific instruments, like VION or the latest BioAccord LC-MS System. In this talk we will show how to configure and use a UNIFI connection to process your data in MassChemSite.