Therapeutics
Open drug discovery, formulations, biologics, open-source pharma.
747 entries · 2 verified · 745 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…
50 Layer Resnet to predict the regression values of Tetrahymena pyriformis IGC50 from 2d molecular images only
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…
Protein Language model for AAV capsid generation.
JAX/Flax port of AbLang2's AbRep encoder: differentiable antibody language-model embeddings and per-block attention, loading the original weights unchanged.
Este repositorio debe ser el punto de partida y encuentro para cualquier investigador o estudiante que quiera comenzar a trabajar con/en la UIBCDF. Si has caído aquí por otro motivo y este material…
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
A comprehensive computational pipeline that bridges single-cell genomics and cheminformatics to accelerate Alzheimer's Disease research. This project integrates advanced bioinformatics and machine…
Python implementation of common ADME properties.
ADMET calculations from different research paper and a goal to make it memory efficent with ML implementations.
:robot: Use GitHub Actions and admetMesh to predict admet automatically per 30 minutes.
AlphaFold-based Protein Analysis Pipeline
A living research map of AI resources for structural biology, biomolecular modeling, and drug development.
Interpretable AI pipeline improving binding predictions for novel protein targets and ligands
Interpretable AI pipeline improving binding predictions for novel protein targets and ligands
How-to guides and AMD/ROCm optimization recipes for open AI-for-science models.
Public version of the AIDD consortium code base
Python package for deep learning on porous materials and beyond.
AIMS: Artificial Intelligence for Molecular Sciences
AI-augmented R-group exploration in medicinal chemistry
A tool for retrosynthetic planning
a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)
Exploring performance of machine learning model on out-of-distribution data in chemical domain
Claude Plugin for CompChem , Drug Discovery & Organic Chemistry reasoning
Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials
Metal and Water prediction
Analysis toolkit for AlphaFold3 biomolecular complex predictions (Protein-DNA, Protein-RNA, Protein-Ligand). Parses PAE error matrices, SASA, and interface binding energies.
Run AlphaFold 3 protein structure prediction natively on Apple Silicon Macs (M1/M2/M3/M4). MLX inference, web UI, restraint-guided docking.
Plugin to show molecule images on mouseover using RDKit and Altair
drug discovery is the process by which new candidate medications are discovered. We take advantage of ML to get an insight of the druglikeliness of proteins and compounds more effeciently in order…
Software for amblyopia treatment done for Meta Quest 3
GPU-Accelerated Protein Folding for AMD GPUs
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
Streamlit web application to deploy a machine learning binary classifier to predict the activity of antimicrobial peptides
pip install analoguesplit
AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.
Ruby scripts for the management and generation of AnodyneWiki content.
An improved method for predicting of antibacterial peptides using machine learning yechniques
Autonomous cyclization and property-aware design for cyclic peptides.
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
Curated, evidence-grounded skill and software-tool collections for scientific AI agents, generated by the AgenticScienceBuilder
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.
evaluate chemical equivalence of atom-mapped reactions against ground truth.
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.
Virtual Chemical Reactor and scripts for automated quantum chemistry calculations
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
Accurate prediction of drug–target interactions in drug discovery.
DDL SQL code to create a set of user-defined functions in Snowflake to enable chemical structure queries (exact structure, substructure, superstructure, similarity), chemistry data file import and…