no code implementations • 14 Aug 2017 • Marwin H. S. Segler, Mike Preuss, Mark P. Waller
We anticipate that our method will accelerate drug and materials discovery by assisting chemists to plan better syntheses faster, and by enabling fully automated robot synthesis.
no code implementations • 31 Jan 2017 • Marwin Segler, Mike Preuß, Mark P. Waller
Retrosynthesis is a technique to plan the chemical synthesis of organic molecules, for example drugs, agro- and fine chemicals.
5 code implementations • 5 Jan 2017 • Marwin H. S. Segler, Thierry Kogej, Christian Tyrchan, Mark P. Waller
In de novo drug design, computational strategies are used to generate novel molecules with good affinity to the desired biological target.
no code implementations • 25 Aug 2016 • Marwin H. S. Segler, Mark P. Waller
The ability to reason beyond established knowledge allows Organic Chemists to solve synthetic problems and to invent novel transformations.