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Abstract Motivation Advances in live-cell fluorescence microscopy have enabled us to visualize single molecules (such as mRNAs and nascent proteins) in real time with high spatiotemporal resolution. However, these experiments generate large datasets that require complex computational processing pipelines to derive meaningful and quantitative information, which is a technical barrier for many researchers. Results Here, we introduce MicroLive, an open-source Python-based application for quantifying live-cell microscopy images. MicroLive provides an interactive Graphical User Interface (GUI) to perform key tasks, including cell segmentation, photobleaching correction, single-particle detection/tracking, spot intensity quantification, inter-channel colocalization, and time-series correlation analysis. As a ground-truth testing dataset, we used synthetic live-cell imaging data generated with the rSNAPed toolkit, demonstrating accurate extraction of biologically relevant parameters. Microscopy images of U-2 OS cells expressing a gene construct smHA-KDM5B-BoxB-MS2 were used to demonstrate the use of this software. Availability and implementation MicroLive is distributed under a GPLv3 license and available on GitHub https://github.com/ningzhaoAnschutz/microlive. It can be installed via pip: pip install microlive.

Abstract Motivation Ancient DNA studies rely heavily on the EIGENSTRAT genotype format (.geno, .ind, .snp) for standard population genetic analyses including PCA, f-statistics, and qpWave/qpAdm. However, there is limited software available for processing EIGENSTRAT format data. pygenstrat, a Python package, is presented here, providing a command-line interface for comprehensive EIGENSTRAT data processing with extensive filtering, subsetting, and conversion options. pygenstrat implements memory-efficient, chunked processing algorithms for handling large ancient DNA datasets with low memory usage. It supports comprehensive operations, including updating individual and SNP files, subsetting datasets by selecting individuals or SNPs, filtering by minor allele frequency and missingness, pseudo-haploidisation, allele polarization, as well as conversion between EIGENSTRAT (text) and ANCESTRYMAP (binary) formats. Its modular architecture and Python implementation enable rapid integration with custom pipelines and future extensions. Results Benchmarking on the Allen Ancient DNA Resource (v 62.0) shows 2×–15× speedups and 90%–95% memory reduction compared to convertf, while producing equivalent outputs for standard operations. These improvements reduce turnaround time in ancient DNA workflows and facilitate reproducible processing. Availability and implementation pygenstrat is open-source, available at https://github.com/dkoptekin/pygenstrat.

Abstract Motivation Single-cell analysis of monoallelic expression and genomic imprinting requires accurate genotype determination at the cellular level. However, genotype inference from single-cell RNA sequencing data is challenging due to technical noise, allelic dropout, and sparse gene expression patterns, particularly in genetically heterogeneous populations. Results Here, we present scGeno, a categorical Hidden Markov Model that infers chromosome-level genotype states in organisms with mixed genotypes by modeling sequential gene expression ratios from single-cell RNA sequencing data. Our method leverages the sequential continuity of the genotype states along chromosomes to overcome single-cell data limitations and generates chromosome-resolved, comprehensive genotype maps for individual samples. Our probabilistic framework accounts for technical noise while maintaining high accuracy in genotype assignment. Validation on experimental data demonstrates robust performance in determining clear genotypic states, thereby enabling systematic investigation of allele-specific expression patterns at single-cell resolution. Availability and implementation scGeno is an open-source Python package under an MIT license. Source code, documentation, and installation instructions can be downloaded from GitHub (https://github.com/RosariaTornisiello/Genotype_HMM.git).

Abstract Summary We introduce NRGSuite-Qt, a PyMOL plugin, that provides a comprehensive toolkit for macromolecular cavity detection, virtual screening, small-molecule docking, normal mode analysis, analyses of molecular interactions, and detection of binding-site similarities. This complete redesign of the original NRGSuite (restricted to cavity detection and small-molecule docking) integrates five new functionalities: protein–protein and protein–ligand interaction analysis using Surfaces, ultra-massive virtual screening with NRGRank, binding-site similarity detection with IsoMIF, normal mode analysis using NRGTEN, and mutational studies through integration with the Modeler Suite. By merging these advanced tools into a cohesive platform, NRGSuite-Qt simplifies visualization and streamlines complex workflows within a single interface. Additionally, we benchmark a newer version of the Elastic Network Contact Model (ENCoM) for normal mode analysis method, utilizing the same 40 atom-type pairwise interaction matrix that is used in all other software. This version outperforms the default model in multiple benchmarking tests. Avalilability and implementation The Installation guide and tutorial is available at https://nrg-qt.readthedocs.io/en/latest/index.html. The NRGSuite-Qt is implement in Python.

Summary Many methods allow us to extract biological activities from omics data using information from prior knowledge resources, reducing the dimensionality for increased statistical power and better interpretability. Here, we present decoupleR, a Bioconductor and Python package containing computational methods to extract these activities within a unified framework. decoupleR allows us to flexibly run any method with a given resource, including methods that leverage mode of regulation and weights of interactions, which are not present in other frameworks. Moreover, it leverages OmniPath, a meta-resource comprising over 100 databases of prior knowledge. Using decoupleR, we evaluated the performance of methods on transcriptomic and phospho-proteomic perturbation experiments. Our findings suggest that simple linear models and the consensus score across top methods perform better than other methods at predicting perturbed regulators. Availability and implementation decoupleR’s open-source code is available in Bioconductor (https://www.bioconductor.org/packages/release/bioc/html/decoupleR.html) for R and in GitHub (https://github.com/saezlab/decoupler-py) for Python. The code to reproduce the results is in GitHub (https://github.com/saezlab/decoupleR_manuscript) and the data in Zenodo (https://zenodo.org/record/5645208). Supplementary information Supplementary data are available at Bioinformatics Advances online.

AMDock (Assisted Molecular Docking) is a user-friendly graphical tool to assist in the docking of protein-ligand complexes using Autodock Vina and AutoDock4, including the option of using the Autodock4Zn force field for metalloproteins. AMDock integrates several external programs (Open Babel, PDB2PQR, AutoLigand, ADT scripts) to accurately prepare the input structure files and to optimally define the search space, offering several alternatives and different degrees of user supervision. For visualization of molecular structures, AMDock uses PyMOL, starting it automatically with several predefined visualization schemes to aid in setting up the box defining the search space and to visualize and analyze the docking results. One particularly useful feature implemented in AMDock is the off-target docking procedure that allows to conduct ligand selectivity studies easily. In summary, AMDock’s functional versatility makes it a very useful tool to conduct different docking studies, especially for beginners. The program is available, either for Windows or Linux, at https://github.com/Valdes-Tresanco-MS . Reviewers This article was reviewed by Alexander Krah and Thomas Gaillard.

Abstract Motivation Although machine learning models are commonly used in medical research, many analyses implement a simple partition into training data and hold-out test data, with cross-validation (CV) for tuning of model hyperparameters. Nested CV with embedded feature selection is especially suited to biomedical data where the sample size is frequently limited, but the number of predictors may be significantly larger (P ≫ n). Results The nestedcv R package implements fully nested k × l-fold CV for lasso and elastic-net regularized linear models via the glmnet package and supports a large array of other machine learning models via the caret framework. Inner CV is used to tune models and outer CV is used to determine model performance without bias. Fast filter functions for feature selection are provided and the package ensures that filters are nested within the outer CV loop to avoid information leakage from performance test sets. Measurement of performance by outer CV is also used to implement Bayesian linear and logistic regression models using the horseshoe prior over parameters to encourage a sparse model and determine unbiased model accuracy. Availability and implementation The R package nestedcv is available from CRAN: https://CRAN.R-project.org/package=nestedcv.

Abstract Motivation There is accumulating evidence showing the important roles of bacteriophages (phages) in regulating the structure and functions of the microbiome. However, lacking an easy-to-use and integrated phage analysis software hampers microbiome-related research from incorporating phages in the analysis. Results In this work, we developed a web server, PhaBOX, which can comprehensively identify and analyze phage contigs in metagenomic data. It supports integrated phage analysis, including phage contig identification from the metagenomic assembly, lifestyle prediction, taxonomic classification, and host prediction. Instead of treating the algorithms as a black box, PhaBOX also supports visualization of the essential features for making predictions. The web server is designed with a user-friendly graphical interface that enables both informatics-trained and nonspecialist users to analyze phages in microbiome data with ease. Availability and implementation The web server of PhaBOX is available via: https://phage.ee.cityu.edu.hk. The source code of PhaBOX is available at: https://github.com/KennthShang/PhaBOX.

Haplotype networks are a routine approach to visualize relationships among alleles. Such visual analysis of single-locus data is still of importance, especially in species diagnosis and delimitation, where a limited amount of sequence data usually are available and sufficient, along with other datasets in the framework of integrative taxonomy. In diploid organisms, this often requires separating (phasing) sequences with heterozygotic positions, and typically separate programs are required for phasing, reformatting of input files, and haplotype network construction. We therefore developed Hapsolutely, a user-friendly program with an ergonomic graphical user interface that integrates haplotype phasing from single-locus sequences with five approaches for network/genealogy reconstruction. Among the novel options implemented, Hapsolutely integrates phasing and graphical reconstruction steps of haplotype networks, supports input of species partition data in the common SPART and SPART-XML formats, and calculates and visualizes haplowebs and fields for recombination, thus allowing graphical comparison of allele distribution and allele sharing among subsets for the purpose of species delimitation. The new tool has been specifically developed with a focus on the workflow in alpha-taxonomy, where exploring fields for recombination across alternative species partitions may help species delimitation. Hapsolutely is written in Python, and integrates code from Phase, SeqPHASE, and PopART in C++ and Haxe. Compiled stand-alone executables for MS Windows and Mac OS along with a detailed manual can be downloaded from https://www.itaxotools.org; the source code is openly available on GitHub (https://github.com/iTaxoTools/Hapsolutely).

In recent years, genome-scale metabolic models have become indispensable tools for studying complex metabolic processes occurring within living organisms. Understanding plants' metabolic behaviour under diel cycles (24-h day-night cycles) is essential to explain their adaptive strategies to different light conditions. However, integrating these cycles in plant GEMs is complex, laborious, time- consuming, and not systematized. Here, we present diel_models, a novel python package that enables the systematization and accurate construction of diel models based on non-diel plant GEMs, tailored for generic and multi-tissue models. diel_models is a lightweight, modular package with minimal dependencies and broad Python compatibility (v3.8+), making it easy to use, integrate into reconstruction pipelines, and extend with community-driven enhancements. It is also supported on all operating systems, including Windows, MacOS, and Linux, ensuring cross-platform compatibility for a wide range of users. Availability and implementation: The code is freely available at