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Virtual Exploration of the Small‐Molecule Chemical Universe below 160 Daltons
Author(s) -
Fink Tobias,
Bruggesser Heinz,
Reymond JeanLouis
Publication year - 2005
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200462457
Subject(s) - chemical space , molecule , universe , property (philosophy) , space (punctuation) , chemical database , chemical stability , simple (philosophy) , computer science , astrobiology , chemistry , combinatorial chemistry , drug discovery , physics , astrophysics , organic chemistry , biochemistry , philosophy , epistemology , operating system
Less is more : The rules of chemical bonding allow simple elements to form a multitude of different molecules, the “chemical universe”. This space is explored by constructing a database of all molecules containing up to 11 atoms, under constraints for chemical stability and synthetic feasibility. The database which contains 13.9 million compounds (see graph; coverage of property space) can be used to identify possible new drug molecules.