Exploring benchmark dataset bias in ligand based virtual screening
نویسندگان
چکیده
منابع مشابه
Exploring benchmark dataset bias in ligand based virtual screening
As a first step, an experimental setup was developed that isolated dataset composition as the sole factor of variance influencing VS performance. The Hert-Willet benchmark datasets have been widely used for the validation of ligand based VS protocols. Various sampling strategies (D-optimum design, Onion-design, minimum distance design) were employed to generate archetypal subsamples from these ...
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ژورنال
عنوان ژورنال: Chemistry Central Journal
سال: 2008
ISSN: 1752-153X
DOI: 10.1186/1752-153x-2-s1-p1