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This tutorial aims to illustrate the process of generating protein conformational ensembles from 3D structures using Coarse-Grained tools from the FlexServ server and analysing its molecular flexibility

This tutorial aims to illustrate the process of setting up a simulation system containing a protein in complex with a ligand, step by step, using the BioExcel Building Blocks library (biobb). The particular example used is the T4 lysozyme L99A/M102Q protein (PDB code 3HTB), in complex with the 2-propylphenol small molecule (3-letter Code JZ4).

This tutorial aims to illustrate the process of setting up a simulation system containing a protein, step by step, using the BioExcel Building Blocks library (biobb). The particular example used is the Lysozyme protein (PDB code 1AKI).

This tutorial aims to illustrate the process of computing a conformational transition between two known structural conformations of a protein, step by step, using the BioExcel Building Blocks (biobb).

This tutorial aims to illustrate the process of protein-ligand docking, step by step, using the BioExcel Building Blocks library (biobb).

This tutorial aims to illustrate the process of ligand parameterization for a small molecule, step by step, using the BioExcel Building Blocks library (biobb). The particular example used is the Ibuprofen small compound (3-letter code IBP, Drugbank code DB01050), a non-steroidal anti-inflammatory drug (NSAID) derived from propionic acid.

In search enginers, rerankers are crucial for improving the accuracy of your retrieval system.

Structure-aware protein language model using 3D structural vocabulary (Foldseek) for joint sequence-structure pretraining, achieving SOTA on protein engineering and fitness prediction benchmarks (ICML 2024, Westlake University & Repl)

This package addresses the mean-variance relationship in spatially resolved transcriptomics data. Precision weights are generated for individual observations using Empirical Bayes techniques. These weights are used to rescale the data and covariates, which are then used as input in spatially variable gene detection tools.

Scientific foundation model and AI research copilot for idea generation, cross-disciplinary connection discovery, and hypothesis formation; trained with a decoupled reward-comment RL architecture and achieves GPT-4o-competitive novelty/rationale on STEM and social-science idea-generation benchmarks (270+ stars, MIT License, 2026)

This tutorial aims to illustrate the process of computing classical molecular interaction potentials from protein structures step by step, using the BioExcel Building Blocks library (biobb)

This tutorial aims to illustrate how to compute a fast-growth mutation free energy calculation, step by step, using the BioExcel Building Blocks library (biobb). The particular example used is the Staphylococcal nuclease protein (PDB code 1STN), a small, minimal protein, appropriate for a short tutorial.

The Bibliographic Ontology Specification provides main concepts and properties for describing citations and bibliographic references (i.e. quotes, books, articles, etc) on the Semantic Web.

Bilingual protein language model translating between protein sequence and structure, finetuned from ProtT5-XL on 17M AlphaFoldDB structures using Foldseek's 3Di structural alphabet, enabling sequence-to-structure prediction, structure-to-sequence inverse folding, and unified protein representation learning (RostLab, 310+ stars)

systemPipeR is a workflow management environment for reproducible data analysis that integrates R with command-line software. It enables researchers to design, execute, and report complex workflows on local machines and HPC systems. The framework combines R-based analysis with external tools through a Common Workflow Language (CWL) interface, manages workflow dependencies and restart capabilities, and automatically generates reproducible scientific analysis reports. The companion package systemPipeRdata provides ready-to-use workflow templates that simplify workflow setup and customization. Alternatively, workflow templates can be loaded from dedicated GitHub repositories.

Multimodal deep learning framework integrating peptide-MHC protein sequence, structure, and biochemical properties to predict class-I immunogenicity for infectious disease epitopes and cancer neoepitopes with cancer-wildtype contrastive learning, enabling personalized vaccine design (Krishnaswamy Lab, Yale University)

cogeqc aims to facilitate systematic quality checks on standard comparative genomics analyses to help researchers detect issues and select the most suitable parameters for each data set. cogeqc can be used to asses: i. genome assembly and annotation quality with BUSCOs and comparisons of statistics with publicly available genomes on the NCBI; ii. orthogroup inference using a protein domain-based approach and; iii. synteny detection using synteny network properties. There are also data visualization functions to explore QC summary statistics.

First benchmark for automatic video generation from scientific papers (NeurIPS 2025)

RFantibody is a pipeline for structure-based de novo antibody and nanobody design, integrating backbone design with RFdiffusion, sequence design with ProteinMPNN, and structure prediction with RoseTTAFold2. It provides a comprehensive toolset for generating and filtering high-quality antibody designs.

Interactive personal genome analysis toolkit using Claude Code and Python. Parses raw genotyping data from consumer DNA services and analyzes SNPs across 17 categories including health risks, pharmacogenomics, ancestry, and nutrition, with a terminal-style HTML dashboard.

Chemoinformatics and drug discovery section in deeplearning-biology repo.

Open-source platform for building, extending, and experimenting with scientific agents, providing modular agent construction tools and standardized evaluation pipelines for accelerating autonomous scientific discovery research (748+ stars, MIT License)

This repository contains the model presented in D3LM: A Discrete DNA Diffusion Language Model for Bidirectional DNA Understanding and Generation.

For a convenient overview and download list, visit our model page for this model.

The GENESIS package provides methodology for estimating, inferring, and accounting for population and pedigree structure in genetic analyses. The current implementation provides functions to perform PC-AiR (Conomos et al., 2015, Gen Epi) and PC-Relate (Conomos et al., 2016, AJHG). PC-AiR performs a Principal Components Analysis on genome-wide SNP data for the detection of population structure in a sample that may contain known or cryptic relatedness. Unlike standard PCA, PC-AiR accounts for relatedness in the sample to provide accurate ancestry inference that is not confounded by family structure. PC-Relate uses ancestry representative principal components to adjust for population structure/ancestry and accurately estimate measures of recent genetic relatedness such as kinship coefficients, IBD sharing probabilities, and inbreeding coefficients. Additionally, functions are provided to perform efficient variance component estimation and mixed model association testing for both quantitative and binary phenotypes.

Our scLANE model uses truncated power basis spline models to build flexible, interpretable models of single cell gene expression over pseudotime or latent time. The modeling architectures currently supported are Negative-binomial GLMs, GEEs, & GLMMs. Downstream analysis functionalities include model comparison, dynamic gene clustering, smoothed counts generation, gene set enrichment testing, & visualization.

Mass spectrometry (MS) data backend supporting import and export of MS/MS spectra data from Mascot Generic Format (mgf) files. Objects defined in this package are supposed to be used with the Spectra Bioconductor package. This package thus adds mgf file support to the Spectra package.

Mass spectrometry (MS) data backend supporting import and handling of MS/MS spectra from NIST MSP Format (msp) files. Import of data from files with different MSP *flavours* is supported. Objects from this package add support for MSP files to Bioconductor's Spectra package. This package is thus not supposed to be used without the Spectra package that provides a complete infrastructure for MS data handling.

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Stereoscope is a variational inference model for single-cell RNA-seq data that can learn a cell-type specific rate of gene expression. The predictions of the model are meant to be afterward used for deconvolution of a second spatial transcriptomics dataset in Stereoscope.

CondSCVI is a variational inference model for single-cell RNA-seq data that can learn an underlying latent space. The predictions of the model are meant to be afterward used for deconvolution of a second spatial transcriptomics dataset in DestVI.

ScANVI is a variational inference model for single-cell RNA-seq data that can learn an underlying latent space, integrate technical batches and impute dropouts. In addition, to scVI, ScANVI is a semi-supervised model that can leverage labeled data to learn a cell-type classifier in the latent space…

ScVI is a variational inference model for single-cell RNA-seq data that can learn an underlying latent space, integrate technical batches and impute dropouts. The learned low-dimensional latent representation of the data can be used for visualization and clustering.

Stereoscope is a variational inference model for single-cell RNA-seq data that can learn a cell-type specific rate of gene expression. The predictions of the model are meant to be afterward used for deconvolution of a second spatial transcriptomics dataset in Stereoscope.

CondSCVI is a variational inference model for single-cell RNA-seq data that can learn an underlying latent space. The predictions of the model are meant to be afterward used for deconvolution of a second spatial transcriptomics dataset in DestVI.

ScANVI is a variational inference model for single-cell RNA-seq data that can learn an underlying latent space, integrate technical batches and impute dropouts. In addition, to scVI, ScANVI is a semi-supervised model that can leverage labeled data to learn a cell-type classifier in the latent space…

ScVI is a variational inference model for single-cell RNA-seq data that can learn an underlying latent space, integrate technical batches and impute dropouts. The learned low-dimensional latent representation of the data can be used for visualization and clustering.

Stereoscope is a variational inference model for single-cell RNA-seq data that can learn a cell-type specific rate of gene expression. The predictions of the model are meant to be afterward used for deconvolution of a second spatial transcriptomics dataset in Stereoscope.

CondSCVI is a variational inference model for single-cell RNA-seq data that can learn an underlying latent space. The predictions of the model are meant to be afterward used for deconvolution of a second spatial transcriptomics dataset in DestVI.

ScANVI is a variational inference model for single-cell RNA-seq data that can learn an underlying latent space, integrate technical batches and impute dropouts. In addition, to scVI, ScANVI is a semi-supervised model that can leverage labeled data to learn a cell-type classifier in the latent space…

ScVI is a variational inference model for single-cell RNA-seq data that can learn an underlying latent space, integrate technical batches and impute dropouts. The learned low-dimensional latent representation of the data can be used for visualization and clustering.

Stereoscope is a variational inference model for single-cell RNA-seq data that can learn a cell-type specific rate of gene expression. The predictions of the model are meant to be afterward used for deconvolution of a second spatial transcriptomics dataset in Stereoscope.

CondSCVI is a variational inference model for single-cell RNA-seq data that can learn an underlying latent space. The predictions of the model are meant to be afterward used for deconvolution of a second spatial transcriptomics dataset in DestVI.

ScANVI is a variational inference model for single-cell RNA-seq data that can learn an underlying latent space, integrate technical batches and impute dropouts. In addition, to scVI, ScANVI is a semi-supervised model that can leverage labeled data to learn a cell-type classifier in the latent space…

ScVI is a variational inference model for single-cell RNA-seq data that can learn an underlying latent space, integrate technical batches and impute dropouts. The learned low-dimensional latent representation of the data can be used for visualization and clustering.

Stereoscope is a variational inference model for single-cell RNA-seq data that can learn a cell-type specific rate of gene expression. The predictions of the model are meant to be afterward used for deconvolution of a second spatial transcriptomics dataset in Stereoscope.

CondSCVI is a variational inference model for single-cell RNA-seq data that can learn an underlying latent space. The predictions of the model are meant to be afterward used for deconvolution of a second spatial transcriptomics dataset in DestVI.