Novel type of virtual ligand screening on the basis of quantum-chemical calculations for protein-ligand complexes and extended clustering techniques

Computational and Theoretical Chemistry

Volumn 1061, Issue , 2015, Pages 12-22

  Kurauchi, Ryo ^a   Watanabe, Chiduru ^b   Fukuzawa, Kaori ^c   Tanaka, Shigenori ^a  

^a KOBE UNIVERSITY   (Japan)

^b INSTITUTE OF INDUSTRIAL SCIENCE   (Japan)

^c NIHON UNIVERSITY   (Japan)

Author keywords

Fragment molecular orbital (FMO) method; Multi dimensional scaling (MDS); Self organizing map (SOM); Virtual ligand screening (VLS)

Indexed keywords

EID: 84925944477     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2015.02.016     Document Type: Article

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