2012 San Diego ACS presentation: Registration system of mcule: InChI is the key
Mcule provides virtual screening services on the web to help identifying novel drug candidates by screening different databases. For these databases, it is essential to have a robust molecule registration system not depending on different drawing conventions, tautomeric states, etc. It is critical to assure that the same compounds get the same IDs and, most importantly, different compounds never get the same ID. To the best of our knowledge, InChI provides the best solution for this problem. In this presentation we would like to summarize how InChI is implemented into the mcule registration system and how it is used effectively with our vendor database and open registration services.