Webinars – Page 4 – Mass Analytica

Late stage Functionalization automation of MS driven structure elucidation

Solutions for Chemistry

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 tandem offers a solution to speed up the process by automatizing the data processing and summarizing the extracted information. In this talk we will show an example of C-H late stage functionalization using a set of catalysts and solvents to synthesize halogenation analogs.

Chemically-Aware molecular and atomic descriptors for medicinal chemistry applications

Solutions for Computational Chemist

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 desirable for novel and more reliable drug design and medicinal chemistry applications. Here we applied a hybrid quantum mechanics and machine learning approach to better parameterize the hydrogen-bond potentials of small molecules which allowed us to derive more chemical-aware force fields and MIFs. Finally, we derived new molecular and atomic descriptors, that will be available in VolSurf3, and we will show examples of their usability in drug design and medicinal chemistry applications.

Introduction to the webinars

Our vision for Mass Spec Software development

Introduction to our Practical Applications for Drug Discovery 2020 Webinar videos.

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