A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.
☆18Feb 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 2 months ago
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆27Aug 18, 2025Updated last year
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆18Apr 16, 2025Updated last year
- ☆10Jul 13, 2026Updated 2 months ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated 2 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- 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…☆19Jul 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☆24Aug 7, 2026Updated last month
- ☆22May 28, 2025Updated last year
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 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)☆88Sep 1, 2026Updated 2 weeks ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- LABind: Identifying Protein Binding Ligand-Aware Sites via Learning Interactions Between Ligand and Protein☆18Aug 21, 2025Updated last year
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆13Jun 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
- Fully automated high-throughput MD pipeline☆108Updated this week
- ☆11May 25, 2026Updated 3 months ago
- a VMD plugin for binding affinity prediction using end-point free energy methods☆30Apr 23, 2016Updated 10 years ago
- ☆28Jan 9, 2024Updated 2 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆14Apr 4, 2025Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆33May 22, 2025Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆39Aug 14, 2026Updated last month
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆147Jan 13, 2026Updated 8 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
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆59Jul 5, 2026Updated 2 months ago
- ☆40Jun 10, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- 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
- ☆14Oct 9, 2024Updated last year
- Official implementation of "BInD: Bond and Interaction-Generating Diffusion Model for Multi-Objective Structure-Based Drug Design" (Advan…☆35Jul 24, 2025Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆96Mar 31, 2026Updated 5 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 7 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☆31Feb 24, 2026Updated 6 months ago