Next Generation Zeneth Software & Science Proposals Lisa - PowerPoint PPT Presentation

Next Generation Zeneth Software & Science Proposals Lisa Leivers & Dr Rachel Hemingway lisa.leivers@lhasalimited.org rachel.hemingway@lhasalimited.org

Introductions Lisa Leivers – Business Analyst Rachel Hemingway – Scientist

Contents • Screenshots of prototype • Prediction with two compounds • Adding processing constraints • Reviewing results • Science proposals + member feedback

What is Zeneth? Expert knowledge based system for the prediction of forced degradation The only commercially available, actively maintained tool of its kind Contains a ‘library’ of transformations https://www.lhasalimited.org/products/zeneth.htm

PROTOTYPE DEMO

D1 D D5

D1 D D5

D1 D

SCIENCE PROPOSALS

Determining degradant likelihood

Determining degradant likelihood

Determining degradant likelihood Descriptors • pKa • Bond dissociation energy • Ionisation potential • Steric hindrance • HOMO and LUMO energies • Aromaticity Implement at least one of these in version 1.0.

Physical states Gas This functionality is Liquid not used in Zeneth7 Solid Solution Is there a well-established link between degradation and the physical state of a material?  Yes…..there are differences in solid and solution state  B ut…. not enough to generate a series of rules for implementation

New functionality 1. Handling trimolecular reactions …………Q + Q + A 2. Tautomer enumeration tool • Calculate possible tautomers and rank them (lowest to highest energy)  Apply a cut off score or top ‘n’ for example Query(T 0 ) (T 1 ) (T 2 ) D 0 D 2 D 1 D 2 D 0 D 1 tautomers! tautomers! “Most likely”

A post-transformation structure checker Problem : Preventing chemically unsound degradants from being generated is challenging in the current Zeneth program Idea : Allow ‘everything’ to be generated then apply a structure module checker to reconstruct ‘bad’ structures  Particularly relevant for cyclisation transformations  Also disallowing double bonds at bridgeheads (B redt’s rule)

Summary • An interface has been designed to advance the look and feel of the current program. • As well as improving and increasing the current features we have in Zeneth. • Member feedback has been gathered to ensure we are improving the program in a useful and functional way.

Acknowledgements Diane Bureau (Web application designer) Dr Martin Ott (Principal scientist) Dr Nik Marchetti (Product manager)

Questions?