Ontology highlight
ABSTRACT:
SUBMITTER: Klingler FM
PROVIDER: S-EPMC6749418 | biostudies-literature | 2019 Aug
REPOSITORIES: biostudies-literature
Klingler Franca-Maria FM Gastreich Marcus M Grygorenko Oleksandr O OO Savych Olena O Borysko Petro P Griniukova Anastasia A Gubina Kateryna E KE Lemmen Christian C Moroz Yurii S YS
Molecules (Basel, Switzerland) 20190826 17
We introduce SAR-by-Space, a concept to drastically accelerate structure-activity relationship (SAR) elucidation by synthesizing neighboring compounds that originate from vast chemical spaces. The space navigation is accomplished within minutes on affordable standard computer hardware using a tree-based molecule descriptor and dynamic programming. Maximizing the synthetic accessibility of the results from the computer is achieved by applying a careful selection of building blocks in combination ...[more]