AIMC Topic: Software

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AutoPeptideML: a study on how to build more trustworthy peptide bioactivity predictors.

Bioinformatics (Oxford, England)
MOTIVATION: Automated machine learning (AutoML) solutions can bridge the gap between new computational advances and their real-world applications by enabling experimental scientists to build their own custom models. We examine different steps in the ...

NeoaPred: a deep-learning framework for predicting immunogenic neoantigen based on surface and structural features of peptide-human leukocyte antigen complexes.

Bioinformatics (Oxford, England)
MOTIVATION: Neoantigens, derived from somatic mutations in cancer cells, can elicit anti-tumor immune responses when presented to autologous T cells by human leukocyte antigen. Identifying immunogenic neoantigens is crucial for cancer immunotherapy d...

CSV-Filter: a deep learning-based comprehensive structural variant filtering method for both short and long reads.

Bioinformatics (Oxford, England)
MOTIVATION: Structural variants (SVs) play an important role in genetic research and precision medicine. As existing SV detection methods usually contain a substantial number of false positive calls, approaches to filter the detection results are nee...

ChatMol: interactive molecular discovery with natural language.

Bioinformatics (Oxford, England)
MOTIVATION: Natural language is poised to become a key medium for human-machine interactions in the era of large language models. In the field of biochemistry, tasks such as property prediction and molecule mining are critically important yet technic...

FateNet: an integration of dynamical systems and deep learning for cell fate prediction.

Bioinformatics (Oxford, England)
MOTIVATION: Understanding cellular decision-making, particularly its timing and impact on the biological system such as tissue health and function, is a fundamental challenge in biology and medicine. Existing methods for inferring fate decisions and ...

sparsesurv: a Python package for fitting sparse survival models via knowledge distillation.

Bioinformatics (Oxford, England)
MOTIVATION: Sparse survival models are statistical models that select a subset of predictor variables while modeling the time until an event occurs, which can subsequently help interpretability and transportability. The subset of important features i...

Triangulating evidence in health sciences with Annotated Semantic Queries.

Bioinformatics (Oxford, England)
MOTIVATION: Integrating information from data sources representing different study designs has the potential to strengthen evidence in population health research. However, this concept of evidence "triangulation" presents a number of challenges for s...

GORetriever: reranking protein-description-based GO candidates by literature-driven deep information retrieval for protein function annotation.

Bioinformatics (Oxford, England)
SUMMARY: The vast majority of proteins still lack experimentally validated functional annotations, which highlights the importance of developing high-performance automated protein function prediction/annotation (AFP) methods. While existing approache...

PEPerMINT: peptide abundance imputation in mass spectrometry-based proteomics using graph neural networks.

Bioinformatics (Oxford, England)
MOTIVATION: Accurate quantitative information about protein abundance is crucial for understanding a biological system and its dynamics. Protein abundance is commonly estimated using label-free, bottom-up mass spectrometry (MS) protocols. Here, prote...

A deep learning-guided automated workflow in LipidOz for detailed characterization of fungal fatty acid unsaturation by ozonolysis.

Journal of mass spectrometry : JMS
Understanding fungal lipid biology and metabolism is critical for antifungal target discovery as lipids play central roles in cellular processes. Nuances in lipid structural differences can significantly impact their functions, making it necessary to...