Related Experiment Video
Updated: Jul 6, 2026

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
Published on: April 13, 2022
Similarity searching and scaffold hopping in synthetically accessible combinatorial chemistry spaces
Markus Boehm1, Tong-Ying Wu, Holger Claussen
1Pfizer Global Research and Development, Eastern Point Road, Groton, Connecticut 06340, USA. markus.boehm1@pfizer.com
Abstract:
Large collections of combinatorial libraries are an integral element in today's pharmaceutical industry. It is of great interest to perform similarity searches against all virtual compounds that are synthetically accessible by any such library. Here we describe the successful application of a new software tool CoLibri on 358 combinatorial libraries based on validated reaction protocols to create a single chemistry space containing over 10 (12) possible products. Similarity searching with FTrees-FS allows the systematic exploration of this space without the need to enumerate all product structures. The search result is a set of virtual hits which are synthetically accessible by one or more of the existing reaction protocols. Grouping these virtual hits by their synthetic protocols allows the rapid design and synthesis of multiple follow-up libraries. Such library ideas support hit-to-lead design efforts for tasks like follow-up from high-throughput screening hits or scaffold hopping from one hit to another attractive series.
Related Concept Videos
¹H NMR Chemical Shift Equivalence: Homotopic and Heterotopic Protons
Structural Isomerism
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can be...
Molecular Models
Synthesis and Decomposition Reactions
Hybridization of Atomic Orbitals I
Synthetic Biology
Golden rice
Golden rice is a genetically modified...
