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

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

Sep 21, 2023 93 likes •452 views

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

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Next Generation Zeneth

Software & Science Proposals Lisa Leivers & Dr Rachel Hemingway

lisa.leivers@lhasalimited.org rachel.hemingway@lhasalimited.org

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Introductions

Lisa Leivers – Business Analyst Rachel Hemingway – Scientist

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Contents

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

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PROTOTYPE DEMO

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D1 D5 D

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D1 D5 D

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D1 D

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SCIENCE PROPOSALS

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Determining degradant likelihood

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Determining degradant likelihood

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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.

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Physical states

Gas Liquid 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
  • But….not enough to generate a series of rules for implementation

This functionality is not used in Zeneth7

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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(T0) (T1) (T2) D0 D1

tautomers!

D2

tautomers!

“Most likely” D1 D2 D0

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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 (Bredt’s rule)
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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.

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Acknowledgements

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

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Questions?