Structure and reaction based evaluation of synthetic accessibility

By Krisztina Boda, T. Seidel, J. Gasteiger. 2007

163 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Environmental Chemistry, Molecular Biology, 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. Marwin H. S. Segler
2. Mike Preuss
3. Mark P. Waller
4. Peter Ertl
5. Ansgar Schuffenhauer
6. Yuxi Li
7. Ola Engkvist
8. A. Pais

In Environmental Chemistry

1. Mike Preuss
2. Mark P. Waller
3. Marwin H. S. Segler
4. Axel Drefahl

In Molecular Biology

1. Mike Preuss
2. Marwin H. S. Segler
3. Mark P. Waller
4. Ansgar Schuffenhauer
5. Peter Ertl
6. Sergey I. Nikolenko
7. A. Harvey
8. Connor W. Coley

In Computational Chemistry & Drug Discovery

1. Mike Preuss
2. Marwin H. S. Segler
3. Mark P. Waller
4. Peter Ertl
5. Ansgar Schuffenhauer
6. A. Pais
7. Tânia F Cova
8. Connor W. Coley

Citations in the corpus

• Planning chemical syntheses with deep neural networks and symbolic AI (2017, background): “[26, 27] Second, the value of a position depends highly on the availability of suitable precursors.”
• Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions (2009, background): “[9] asked 5 chemists to rank 100 molecules selected randomly from the Journal of Medicinal Chemistry according to their ease of synthesis.”
• The use of 2D fingerprint methods to support the assessment of structural similarity in orphan drug legislation (2014, unknown): “[13] and Bonnet [14] studied groups of medicinal chemists’ assessments of molecular synthetic feasibility, and again observed some degree of inconsistency in the judgments that were made.”