Premium
Cover Feature: CH I PMUNK: A Virtual Synthesizable Small‐Molecule Library for Medicinal Chemistry, Exploitable for Protein–Protein Interaction Modulators (ChemMedChem 6/2018)
Author(s) -
Humbeck Lina,
Weigang Sebastian,
Schäfer Till,
Mutzel Petra,
Koch Oliver
Publication year - 2018
Publication title -
chemmedchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.201800126
Subject(s) - chemical space , in silico , cover (algebra) , chemistry , chemical library , virtual screening , small molecule , computer science , computational biology , feature vector , feature (linguistics) , cheminformatics , generator (circuit theory) , combinatorial chemistry , drug discovery , artificial intelligence , biochemistry , biology , engineering , physics , computational chemistry , mechanical engineering , linguistics , philosophy , power (physics) , quantum mechanics , gene
The Cover Feature shows three chipmunks involved in the creation, analysis, and clustering of the synthesizable virtual molecule library CHIPMUNK. Nearly 100 million compounds were generated with in silico reactions on accessible building blocks, and their descriptor profile was analysed. The library was clustered together with molecules from other public libraries in order to relate it to the known chemical space and to divide the huge library into manageable subsets. It serves as an idea generator and covers the chemical space beyond the rule of five and of protein–protein as well as protein–ligand interaction modulators. Artwork provided by Melanie Wilkesmann. More information can be found in the Full Paper by Oliver Koch et al. on page 532 in Issue 6, 2018 (DOI: 10.1002/cmdc.201700689).