Symmetry-based build-up com frequency-based search em PDGDM de proteínas

Version 1.1
Marques, Rômulo da Silva; Souza, Michael Ferreira de; Lavor, Carlile Campos, 2026, "Symmetry-based build-up com frequency-based search em PDGDM de proteínas", https://doi.org/10.25824/redu/XYMHUZ, Repositório de Dados de Pesquisa da Unicamp , V1
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Description
Os códigos disponibilizados pelos autores no GitHub geram progressivamente todos os arquivos e pastas utilizados na parte da pesquisa de doutorado referente ao SBBU (Symmetry-Based Build-Up) dotado da busca FBS (Frequency-Based Search). Contudo, como algumas dessas pastas ocupam uma quantidade significativa de memória — como a pasta que contém os arquivos baixados do PDB (Protein Data Bank), cujo tamanho totaliza 25 gigabytes — os autores decidiram disponibilizar no repositório do GitHub apenas a pasta que contém os dados dos segmentos proteicos, que constitui a informação necessária para efetivamente reproduzir o experimento. Além disso, no mesmo repositório, os autores fornecem um arquivo ".csv" que lista os IDs do PDB de todas as estruturas 3D de proteínas baixadas. Esse projeto no GitHub também disponibiliza a implementação em C++ do algoritmo SBBU, com buscas do tipo DFS e FBS, bem como os códigos em Python utilizados para gerar os gráficos da tese referentes ao SBBU-FBS. (2026-01-02)
Subject Computer and Information Science; Mathematical Sciences
Keyword Geometria de distâncias, Estrutura tridimensional de proteína, Frequency-based search (FBS), Symmetry-based build-up (SBBU), Busca em profundidade
Related Publication Marques, R. S., Souza, M., Batista, F., Goncalves, M., & Lavor, C. (2024). A Probabilistic Approach in the Search Space of the Molecular Distance Geometry Problem. Journal of Chemical Information and Modeling, 65(1), 427-434. doi: 10.1021/acs.jcim.4c00427
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