A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.
☆17Feb 4, 2025Updated last year
Alternatives and similar repositories for LumiNet
Users that are interested in LumiNet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson.☆19Jun 26, 2026Updated last month
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆26Aug 18, 2025Updated 11 months ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- ☆10Jul 13, 2026Updated 3 weeks ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the co…☆18Jul 11, 2024Updated 2 years ago
- ☆23Dec 11, 2024Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- Software package for FEP☆23Updated this week
- ☆21May 28, 2025Updated last year
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- Exploring QSAR Models for Activity-Cliff Prediction☆25May 17, 2024Updated 2 years ago
- ML-guided visual inspection for molecular docking☆22Jun 3, 2025Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆82Jun 17, 2026Updated last month
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- LABind: Identifying Protein Binding Ligand-Aware Sites via Learning Interactions Between Ligand and Protein☆18Aug 21, 2025Updated 11 months ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆12Jun 15, 2019Updated 7 years ago
- AI-powered Virtual Screening☆94Jun 23, 2023Updated 3 years ago
- ☆10Dec 20, 2023Updated 2 years ago
- ☆23Oct 2, 2024Updated last year
- ☆11May 25, 2026Updated 2 months ago
- Fully automated high-throughput MD pipeline☆105Jul 23, 2026Updated 2 weeks ago
- a VMD plugin for binding affinity prediction using end-point free energy methods☆29Apr 23, 2016Updated 10 years ago
- ☆28Jan 9, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆35Jul 29, 2026Updated last week
- ☆14Apr 4, 2025Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆33May 22, 2025Updated last year
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆145Jan 13, 2026Updated 6 months ago
- Computational Chemistry Workflows☆57Jul 19, 2022Updated 4 years ago
- A package to draw custom heatmaps on molecular depictions of RDKit☆13Mar 31, 2022Updated 4 years ago
- python code for Multi-Coordinate Driving (MCD) method☆16Jul 16, 2024Updated 2 years ago
- Official implementation of "BInD: Bond and Interaction-Generating Diffusion Model for Multi-Objective Structure-Based Drug Design" (Advan…☆33Jul 24, 2025Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆58Jul 5, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆37Jun 10, 2025Updated last year
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Oct 27, 2022Updated 3 years ago
- ☆13Oct 9, 2024Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆94Mar 31, 2026Updated 4 months ago
- The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc…☆14Feb 11, 2026Updated 5 months ago
- GTM (Generative Topographic Mapping)☆17Jul 15, 2019Updated 7 years ago
- A Unified GPU-Accelerated Platform for High-Throughput Structure-Based, Ligand-Based, and Synergistic Hybrid Virtual Screening☆30Feb 24, 2026Updated 5 months ago