Therapeutics
Open drug discovery, formulations, biologics, open-source pharma.
384 entries · 2 verified · 382 imported
- Insulin that can be made near the people who need it
A century-old biologic with a concentrated supply chain. The molecule is not the obstacle; the manufacturing and regulatory route for a small producer is.
BREATHEASE DUAL LUNG SUPPORT SYSTEM Description Short Description BreathEase is an open-source, dual-inhaler conceptual system combining a gentle regenerative repair mist (REGEN-Mist) with short…
Abstract This review mainly focuses on research findings in the area of Hepatitis C virus (HCV) infection, diagnosis, and treatment which is based on published literature and covers the different…
This package utilises the Šesták–Berggren equation alongside the Arrhenius equation to make a simple and consistent way for a user to carry out the calculations and predictions required by…
[JCIM'25] AccFG: Functional Group Extraction and Molecular Structure Comparison
Python implementation of common ADME properties.
AlphaFold-based Protein Analysis Pipeline
Interpretable AI pipeline improving binding predictions for novel protein targets and ligands
Interpretable AI pipeline improving binding predictions for novel protein targets and ligands
A tool for retrosynthetic planning
Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials
Metal and Water prediction
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.
Ruby scripts for the management and generation of AnodyneWiki content.
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer…
Amons-based quantum machine learning for quantum chemistry
Provenance-aware integration for odorant, flavor-molecule, and olfactory-receptor data.
Calculation of interatomic interactions in molecular structures
Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
Curses based ASCII molecule viewer for terminals.
ANI-1 neural net potential with python interface (ASE)
A Python package for the calculation of features and descriptors for atoms and bonds in molecules.
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
AutoDock for GPUs and other accelerators
Simple pipeline to execute molecular docking experiments
Model that predicts the probability of a Twitter user being anti-vaccination.
LaTeX Bachelor's Thesis
ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.
Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)
Single-Cell (Perturbation) Model Library
UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.
Official implementation of "BInD: Bond and Interaction-Generating Diffusion Model for Multi-Objective Structure-Based Drug Design" (Advanced Science)
A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
The world's most powerful open-source bio AI assistant - Access academic literature, clinical trials, drug labels, and more, all through natural conversation.
A high-performance, pure Rust toolkit for standardizing and preparing biomolecular systems (proteins & nucleic acids). It heals missing atoms, resolves protonation states, adds solvation, and…
Create a bioactivity prediction model using molecular descriptors (PADEL) and supervised machine learning (ML).
BioMight - Human Biological Animation Engine
Working with molecular structures in pandas DataFrames
An interoperable Python framework for biomolecular simulation.
a *biosynformatic* fingerprint to explore natural product distance and diversity
BitBIRCH clustering algorithm
AI-powered biologics design campaign agent — multi-agent orchestration with BoltzGen, PXDesign, Protenix, and 200+ cloud tools. Antibodies, nanobodies, de novo binders, and beyond.
The Structural Isomorphism Between Cardiovascular Hemodynamics and Musical Meter: Frequency Physics, 15 Cross-Pollinated Open-Source Therapeutic Devices, and the Case for Universal Cardiovascular…
Experimental design and (multi-objective) bayesian optimization.
Official repository for the Boltz biomolecular interaction models
BoltzGen: Toward Universal Binder Design
Source code for BookMyCovidShot | Submit your details and get notified when the vaccine is available based on your preferences
Bayesian Optimization for protein design and mining
A fragment-based molecular assembly toolkit
macOS menu bar app and Quick Look extension for molecular previews: Mol* 3D, fast XYZ, xyzrender SVG, and RDKit grids.
LLM Agent that leverages cheminformatics tools to provide informed responses.
Computational Analysis of Novel Drug Opportunities
Aplicação tem objetivo de transformar os dados da carteira de vacinação convencional de papel, em um sistema digital para guardar informações do usuário e suas vacinas já tomadas.
A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dictionary, uses RDKit
The Chemistry Development Kit
Groovy Cheminformatics with the Chemistry Development Kit
The Chemical Data Processing Toolkit
This projects utilises vector similarity search from Faiss, in conjunction with chemical fingerprinting to build a scalabale similarity search architecture for compounds/molecules.
Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS