title: A collection of robust organic synthesis reactions for in silico molecule design.
abstract: A focused collection of organic synthesis reactions for computer-based molecule construction is presented. It is inspired by real-world chemistry and has been compiled in close collaboration with medicinal chemists to achieve high practical relevance. Virtual molecules assembled from existing starting material connected by these reactions are supposed to have an enhanced chance to be amenable to real chemical synthesis. About 50% of the reactions in the dataset are ring-forming reactions, which fosters the assembly of novel ring systems and innovative chemotypes. A comparison with a recent survey of the reactions used in early drug discovery revealed considerable overlaps with the collection presented here. The dataset is available encoded as computer-readable Reaction SMARTS expressions from the Supporting Information presented for this paper.
authors.affiliation: Novartis Institutes for BioMedical Research, Novartis Pharma AG, Forum 1, Novartis Campus, CH-4056 Basel, Switzerland. markus.hartenfeller@novartis.com
authors.forename: Markus
authors.initials: M
authors.lastname: Hartenfeller
authors.forename: Martin
authors.initials: M
authors.lastname: Eberle
authors.forename: Peter
authors.initials: P
authors.lastname: Meier
authors.forename: Cristina
authors.initials: C
authors.lastname: Nieto-Oberhuber
authors.forename: Karl-Heinz
authors.initials: KH
authors.lastname: Altmann
authors.forename: Gisbert
authors.initials: G
authors.lastname: Schneider
authors.forename: Edgar
authors.initials: E
authors.lastname: Jacoby
authors.forename: Steffen
authors.initials: S
authors.lastname: Renner
mesh_terms: D060326:Chemistry Techniques, Synthetic / Q000379:methods; D017076:Computer-Aided Design; D016208:Databases, Factual; D015195:Drug Design