Application of spectrophores™ to map vendor chemical space using self-organising maps
نویسندگان
چکیده
منابع مشابه
Application of spectrophores™ to map vendor chemical space using self-organising maps
A SpectrophoreTM is a one-dimensional descriptor that describes the three-dimensional molecular field surrounding a molecule generated by a given set of atomic properties. In a typical application, SpectrophoresTM are calculated from the molecular shape in combination with the electrostatic, lipophilic, softness, and hardness potential surrounding the molecules. Given that molecules with simila...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2011
ISSN: 1758-2946
DOI: 10.1186/1758-2946-3-s1-p7