Molecular Discovery is organizing a Training at the Molecular Discovery Headquarters in Montelino (Italy) on the 11th-13th of May 2020. The aim of the Training will be the “Use of Webmetabase in Drug Discovery for both Met ID specialist and chemists”. We will start on the afternoon...
Training session in Houston, US, on the 30th and 31st May 2020, the weekend before the ASMS Annual Conference, which will take place at the same town. The aim of the training will be the “Use of Webmetabase in Drug Discovery for both Met ID specialist and chemists” in...
In this introduction we will explain how the webinars will works and also we will give an overview of the applications and what is is our vision on the Mass Spec software development.
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...