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

By A. Bøgevig, H. Federsel, F. Huerta, M. G. Hutchings, H. Kraut, T. Langer, Peter Löw, Christoph Oppawsky, T. Rein, H. Saller. 2015

115 citations recorded by the source corpus.

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.

Subfields: Computational Theory and Mathematics, Environmental Chemistry, Physical and Theoretical Chemistry, Computational Chemistry & Drug Discovery

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

1. Ola Engkvist
2. Alán Aspuru-Guzik
3. Laurianne David
4. Amol Thakkar
5. Rocío Mercado
6. José Miguel Hernández-Lobato
7. Nicholas J. Schork

In Environmental Chemistry

1. Alán Aspuru-Guzik
2. Nicholas J. Schork

In Physical and Theoretical Chemistry

1. Alán Aspuru-Guzik
2. Muratahan Aykol

In Computational Chemistry & Drug Discovery

1. Alán Aspuru-Guzik
2. Ola Engkvist
3. Kristin A. Persson
4. José Miguel Hernández-Lobato
5. Nicholas J. Schork

Citations in the corpus

• Accelerating the discovery of materials for clean energy in the era of smart automation (2018, methodology): “As reactions are significantly influenced by the chemical environment, it is of importance to extend the reaction core to include neighbouring atoms or functional groups to encode structural information 233 .”
• Molecular representations in AI-driven drug discovery: a review and practical guide (2020, methodology): “InfoChem CLASSIFY The approaches used by Saller and co-workers to represent reactions underlies [75] and has inspired many of the approaches used for rule-based synthesis planning [76, 77].”