Route Design in the 21st Century: The ICSYNTH Software Tool as an Idea Generator for Synthesis Prediction | Zendy

Anders Bøgevig | Zendy; HansJürgen Federsel | Zendy; Fernando Trullos Huerta | Zendy; Michael G. Hutchings | Zendy; Hans Kraut | Zendy; Thomas Langer | Zendy; Peter Löw | Zendy; Christoph Oppawsky | Zendy; Tobias Rein | Zendy; Heinz Saller | Zendy

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Route Design in the 21st Century: The ICSYNTH Software Tool as an Idea Generator for Synthesis Prediction

Author(s) -

Anders Bøgevig,

HansJürgen Federsel,

Fernando Trullos Huerta,

Michael G. Hutchings,

Hans Kraut,

Thomas Langer,

Peter Löw,

Christoph Oppawsky,

Tobias Rein,

Heinz Saller

Publication year - 2015

Publication title -

organic process research and development

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.904

H-Index - 109

eISSN - 1520-586X

pISSN - 1083-6160

DOI - 10.1021/op500373e

Subject(s) - brainstorming , generator (circuit theory) , computer science , chemist , value (mathematics) , software , software engineering , programming language , artificial intelligence , chemistry , machine learning , organic chemistry , power (physics) , physics , quantum mechanics

The new computer-aided synthesis design tool ICSYNTH has been evaluated by comparing its performance in predicting new ideas for route design to that of historical brainstorm results on a series of commercial pharmaceutical targets, as well as literature data. Examples of its output as an idea generator are described, and the conclusion is that it adds appreciable value to the performance of the professional drug research and development chemist team.

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