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Crystallographic searches for weak interactions – the limitations of data mining
Author(s) -
Schneider Hans-Jörg
Publication year - 2018
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520618007783
Subject(s) - computer science , data mining , information retrieval , data science , computational biology , biology
Identification of weak non‐covalent interactions by crystallographic searches in databases such as the Cambridge Structural Database can be misleading, if they are based on an indiscriminate use of all kinds of data; this is also a common problem mining data. An alternative is the use of selected compounds as the database, for which chemistry provides many options.