Structure-based calculation of drug efficiency indices | Zendy

Csaba Hetényi | Zendy; Uko Maran | Zendy; Alfonso T. GarcíaSosa | Zendy; Mati Karelson | Zendy

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Structure-based calculation of drug efficiency indices

Author(s) -

Csaba Hetényi,

Uko Maran,

Alfonso T. GarcíaSosa,

Mati Karelson

Publication year - 2007

Publication title -

bioinformatics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 3.599

H-Index - 390

eISSN - 1367-4811

pISSN - 1367-4803

DOI - 10.1093/bioinformatics/btm431

Subject(s) - binding affinities , autodock , virtual screening , affinities , computer science , docking (animal) , computational biology , drug , drug discovery , chemistry , stereochemistry , pharmacology , biology , biochemistry , medicine , in silico , receptor , nursing , gene

The efficiency indices (EI's) have been derived from the experimental binding affinities of drug candidates to macromolecules. These 'two-in-one' measures include information on both pharmacodynamics and pharmacokinetics of the candidate molecules. The time-consuming experimental measurement of binding affinities of extensive molecule libraries may become a bottle-neck of large scale generation and application of EI's.

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