LS-align: an atom-level, flexible ligand structural alignment algorithm for high-throughput virtual screening | Zendy

Jun Hu | Zendy; Zi Liu | Zendy; DongJun Yu | Zendy; Yang Zhang | Zendy

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LS-align: an atom-level, flexible ligand structural alignment algorithm for high-throughput virtual screening

Author(s) -

Jun Hu,

Zi Liu,

DongJun Yu,

Yang Zhang

Publication year - 2018

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/bty081

Subject(s) - virtual screening , benchmark (surveying) , computer science , algorithm , function (biology) , false positive paradox , ligand (biochemistry) , chemistry , artificial intelligence , computational chemistry , molecular dynamics , biology , geography , biochemistry , receptor , geodesy , evolutionary biology

Sequence-order independent structural comparison, also called structural alignment, of small ligand molecules is often needed for computer-aided virtual drug screening. Although many ligand structure alignment programs are proposed, most of them build the alignments based on rigid-body shape comparison which cannot provide atom-specific alignment information nor allow structural variation; both abilities are critical to efficient high-throughput virtual screening.

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