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Strategies for subset selection of parts of an in‐house chemical library
Author(s) -
Andersson Per M.,
Sjöström Michael,
Wold Svante,
Lundstedt Torbjörn
Publication year - 2001
Publication title -
journal of chemometrics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.47
H-Index - 92
eISSN - 1099-128X
pISSN - 0886-9383
DOI - 10.1002/cem.671
Subject(s) - selection (genetic algorithm) , chemical space , computer science , biochemical engineering , characterization (materials science) , space (punctuation) , chemical library , test (biology) , operations research , machine learning , chemistry , engineering , nanotechnology , drug discovery , biology , bioinformatics , paleontology , biochemistry , materials science , small molecule , operating system
When a company decides to perform biological testing of their ‘in‐house’ library, i.e. compounds which have been synthesized or purchased over the years, it is usually not feasible or desirable to test all of them using e.g. high‐throughput screening (HTS). The limitation is the usually high number of compounds to test (10 4 –10 6 ) leading to practical limitations and high costs in terms of both material costs and disposal considerations. Therefore it is often desirable to make a selection of which compounds to include in the biological testing. A challenge is how to make this selection in order to cover the structural space of the in‐house library as well as possible. Here we present and discuss different selection strategies based mainly on statistical molecular design (SMD). These methods require different prior information about the compounds under investigation, e.g. characterization of the chemical structure, affinity/biological activity data or neither of these. Which method to be used is largely problem‐dependent, i.e. the composition and origin of the library, and hence the structural space, are of great importance. Chemical and biological knowledge about the system under investigation should as far as possible be considered when making the final decision on which method to apply. Copyright © 2001 John Wiley & Sons, Ltd.