Clustering one million molecular structures on GPU within seconds

Structure clustering is a general but time‐consuming work in the study of life science. Up to now, most published tools do not support the clustering analysis on graphics processing unit (GPU) with root mean square deviation metric. In this work, we specially write codes to do the work. It supports...

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Veröffentlicht in:	Journal of computational chemistry 2024-12, Vol.45 (32), p.2710-2718
Hauptverfasser:	Gao, Junyong, Wu, Mincong, Liao, Jun, Meng, Fanjun, Chen, Changjun
Format:	Artikel
Sprache:	eng
Schlagworte:	Central processing units Cluster analysis Clustering CPUs Disk drives GPU acceleration Graphics processing units K‐medoids method molecular dynamics simulation Molecular structure structure clustering
Online-Zugang:	Volltext
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