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Automated molecule editing in molecular design

โœ Scribed by Kenny, Peter W.; Montanari, Carlos A.; Prokopczyk, Igor M.; Sala, Fernanda A.; Sartori, Geraldo Rodrigues

Book ID
125362255
Publisher
Springer Netherlands
Year
2013
Tongue
English
Weight
424 KB
Volume
27
Category
Article
ISSN
0920-654X

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A popular first step in the problem of structure-based, 'de novo' molecule design is to identify regions where specific functional groups or chemical entities would be expected to interact strongly. When the threedimensional structure of the receptor is not available, it may be possible to derive a