Introducing eXplore — a New Trillion-Sized Chemical Space by eMolecules


Introducing eXplore — a New Trillion-Sized Chemical Space by eMolecules

September 12, 2022 13:06 CEST

eXplore – the largest commercial Chemical Space featuring over 2.8 trillion tangible compounds is now available. Created jointly with eMolecules, the Chemical Space was designed to provide users with accessible compounds to match their needs during a drug discovery project.
eXplore has been created with a selection of eMolecules’s building blocks: Compounds that can be shipped to customers within a few days, coupled with robust chemical reactions to empower researchers with the possibility of synthesizing discovered results by themselves. Furthermore, it is now possible to seize eMolecules’s services for make-on-demand synthesis of the requested compounds for fast follow-up.

Exploration of eXplore is made possible with BioSolveIT’s Chemical Space navigation platform infiniSee: Exploiting the advantage of combinatorial approaches, infiniSee can screen ultra-large molecule collections within seconds to minutes on standard computer hardware — and retrieve results matching a query compound. Other methods would require several terabytes of data to enumerate 2.8 x 1012 compounds, but infiniSee reliably extracts the most interesting candidates out of the 55 MB-sized Chemical Space without missing a single molecule. This saves you massive amounts of electricity, of time, and computational resources!

Further, you can guide your searches in infiniSee by applying constraints or increasing the chemical diversity of retrieved results. Generate ideas from almost endless possibilities which are hidden inside this Chemical Space.

In order to support users and facilitate operating in eXplore, eMolecules and BioSolveIT have prepared an introduction to the chemistry (PDF) behind the vast compound collection. The introductory PDF will show the building blocks involved and potential synthetic routes, bundled in a “cookbook” theme.

See how a few building blocks can be coupled in different ways to create a combinatorial explosion of possibilities, ultimately resulting in the largest accessible Chemical Space ever created. In addition, references can provide ideas on where to look for reaction conditions to kick-start your syntheses.

Download infiniSee and start your largest Chemical Space exploration today!