Chemical Registration Made Easy
Possibly the most pressing question that synthetic and medicinal chemists face is “what shall I synthesize next?” and that will be the topic of another blog posting. But once the chemist has synthesized, purified and characterized his or her next compound, the likely next step in the R&D process will be to assign the compound its unique corporate identifier – typically called a registry number – so that the compound and its associated properties, assay results, samples, etc. can be properly and consistently tracked, stored, retrieved and analyzed.
Chemistry Registration Systems & Workflows
The process of registration to assign a registry number to a compound ought to be simple: draw the structure, check it against the existing registry file and see if there is match; if there isn’t a match, the compound is novel, and gets a new registry number; if there is a match, then the compound is a remake of a known compound (often referred to as a “lot”) and is given a version of the registry number for the known compound.
This assumed simplicity is fraught with a number of assumptions about the features of the various components of the registration system and workflow, and we will consider each of these in turn.
Draw the Structure
This assumes that the drawing program is equipped to handle all the structural types and variants that the chemists will produce. In addition to the basic building blocks of atoms, bonds, functional groups and ring systems, chemists will need to describe stereochemistry (absolute, racemic, relative, etc.); and assign other structural variants – for example salts, solvates and requisite equivalents.
Most contemporary chemical drawing programs have built-in chemical integrity checkers to identify structural errors (e.g. pentavalent carbon atoms) and experienced companies may well have developed chemical business rules that dictate how common functional groups are rendered that influence structural topology, resonance, and query results. In companies where the chemical registration process is initiated by the chemists, such business rules may have been automated as part of the drawing program to force the chemists to correct any errors and to abide by the agreed conventions before submitting a compound to a laboratory information management system for registration. Select companies still retain registrars who devise and administer these business rules, and run the registration process themselves.
In addition to depicting the structure, most modern sketchers can also calculate or estimate properties like molecular formula and weight, LogP, LogD, Total Polar Surface Area, Hydrogen Bond Donors and Acceptors etc. , as well as generating an IUPAC name and InChIkey for the structure, and these can all be included in the registration database.
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