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Record W4390928925 · doi:10.1101/2024.01.15.575761

The blobulator: a toolkit for identification and visual exploration of hydrophobic modularity in protein sequences

2024· preprint· en· W4390928925 on OpenAlexaff
Connor Pitman, Ezry Santiago-McRae, Ruchi Lohia, Kaitlin Bassi, Thomas T. Joseph, Matthew E.B. Hansen, Grace Brannigan

Bibliographic record

VenuebioRxiv (Cold Spring Harbor Laboratory) · 2024
Typepreprint
Languageen
FieldBiochemistry, Genetics and Molecular Biology
TopicProtein Structure and Dynamics
Canadian institutionsUniversity of Toronto
FundersOffice of Advanced Research Computing, Rutgers, The State University of New JerseyRutgers, The State University of New JerseyNational Institutes of HealthNational Science Foundation
KeywordsModularity (biology)Computer scienceInterface (matter)Computational biologyProtein sequencingVisualizationGraphical user interfaceSequence (biology)Source codeProtein–protein interactionHuman–computer interactionBiologyArtificial intelligencePeptide sequenceProgramming languageGeneticsGene

Abstract

fetched live from OpenAlex

ABSTRACT While contiguous subsequences of hydrophobic residues are essential to protein structure and function, as in the hydrophobic core and transmembrane regions, there are no current bioinformatics tools for module identification focused on hydrophobicity. To fill this gap, we created the blobulator toolkit for detecting, visualizing, and characterizing hydrophobic modules in protein sequences. This toolkit uses our previously developed algorithm, blobulation, which was critical in both interpreting intra-protein contacts in a series of intrinsically disordered protein simulations [1] and defining the “local context” around disease-associated mutations across the human proteome [2]. The blobulator toolkit provides accessible, interactive, and scalable implementations of blobulation. These are available via a webtool, a VMD plugin, and a command line interface. We highlight use cases for visualization, interaction analysis, and modular annotation through three example applications: a globular protein, two orthologous membrane proteins, and an IDP. The blobulator webtool can be found at www.blobulator.branniganlab.org , and the source code with pip installable command line tool, as well as the VMD plugin with installation instructions, can be found on GitHub at www.GitHub.com/BranniganLab/blobulator .

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

How this classification was reachedexpand

Full frame machine prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.

metaresearch head score (Codex)0.002
metaresearch head score (Gemma)0.004
Version: metacan-v3-hybrid-931329e0061cValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Simulation or modeling · Consensus signal: none
GenreCandidate signal: Software · Consensus signal: none
Teacher disagreement score0.038
Threshold uncertainty score0.127

Distilled classifier scores by category (both heads)

CategoryCodexGemma
Metaresearch0.0020.004
Meta-epidemiology (narrow)0.0020.002
Meta-epidemiology (broad)0.0020.002
Bibliometrics0.0030.002
Science and technology studies0.0010.001
Scholarly communication0.0030.003
Open science0.0040.006
Research integrity0.0020.003
Insufficient payload (model declined to judge)0.0380.019

Machine scores (provisional)

The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.

Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.

Opus teacher head0.011
GPT teacher head0.244
Teacher spread0.233 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it

Classification

machine, unvalidated

Machine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.

The models applied no category: nothing in the taxonomy fit this work.
Study designSimulation or modeling
Domainnot available
GenreSoftware

How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".

Quick stats

Citations0
Published2024
Admission routes1
Has abstractyes

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