Journal or Publication Title:

Математические вопросы кибернетики и вычислительной техники=Կիբեռնետիկայի և հաշվողական տեխնիկայի մաթեմատիկական հարցեր=Mathematical problems of computer science

Date of publication:

2025

Volume:

63

Additional Information:

սեղմիր այստեղ կապին հետևելու համար

Coverage:

81-101

Abstract:

Root-mean-square deviation (RMSD) is a crucial metric for quantifying molecular structure similarity. However, the associated combinatorial challenges complicate the calculation process when dealing with highly symmetric molecules. Although several opensource tools have been developed to perform symmetry-corrected RMSD computations, each has limitations in terms of speed, accuracy, or usability. In this paper, we introduce FlashRMSD, a novel, rapid approach for symmetry-corrected RMSD calculation. In addition, we present an extensive benchmark dataset to evaluate RMSD calculation tools and provide a comparative analysis of existing methods alongside our proposed tool.

Publisher:

Изд-во НАН РА

Format:

pdf

Identifier:

oai:arar.sci.am:405373

Location of original object:

ՀՀ ԳԱԱ Հիմնարար գիտական գրադարան