We have been busy working on Materials Registration and have delivered a number of releases over the last couple of years, as illustrated below:
We delivered our first release, 21xFD04 on public cloud back in January 2021.
In 21xFD04, we delivered a brand new app, Materials Registration that provided the ability to register chemical compounds and select biologics, both individually and in bulk. In this release, we enabled the identification of chemical compounds based on an analysis of their 2D chemical structure. To do this, we apply a COMPOUND identification rule automatically to any substance that possesses a chemical structure and assign it an identifier (a “CMP-“ number).
With this release, we also supported out the box integration with other BIOVIA applications and services in order to enable substance creation from within the Formulation Development and Small Molecule Therapeutics Design business processes.
These two business processes make use of multiple apps and services to support common end-to-end workflows in their entirety. The two examples here support reformulation and new formulation development, and the generation of novel therapeutic candidates, respectively.
In the 21xFD07 release, we added the ability to identify sequence-based biologics stored in HELM or SCSR format along with the ability to identify chemical parents to enable pharmaceutical salt analysis, important for Small Molecule Therapeutics Design.
SCSR and HELM are compact, concise and chemically rich sequence formats commonly used to represent chemically modified biologics. They provide a single representation that can satisfy the needs of both biologists and chemists. Both formats support natural and non-natural amino acids and nucleotides. We identify these biologics via the COMPOUND identification type automatically.
The PARENT identification enables you to group multiple substances together under a shared parent fragment as illustrated in the table below (in this example, FRA-00000062 represents a parent fragment common to the three compound substances shown in the table):
The PARENT identification type works by splitting submitted substances into fragments and neutralizing them. For each identified fragment, we neutralize all non-metallic atoms, which are not potentially part of a charge-separated bond. If neutralizing the atom would result in a valence violation then we leave the atom unchanged. The intention is to reduce the number of charged non-metallic atoms in the fragment to zero or as close as possible.
We tag any fragments we identify as salts (by comparison to an internal list) as such and do not display them; we classify those that remain as parents. Note that it is possible for a single substance to have more than more parent.
Let us look at a couple of videos that show these capabilities in action:
Above: Identifying chemical parents to enable salt analysis in Small Molecule Therapeutics Design. In this example, we submit a salt molecule for registration. Materials Registration computes compound and parent identities for the submitted molecule. Clicking on the parent identification enables you to view other salts that all share the same common parent. In this example, there are three salts that all share the same parent record and all belong to the same family.
We are continuing to work on enhancing Materials Registration and are always looking for customers that would like to work with us and provide input and feedback on our work. Please reach out to me (Neil Eccles, neil.eccles@3ds.com) if you would like to get involved.
