☆12Jul 31, 2020Updated 5 years ago
Alternatives and similar repositories for InteractionNet
Users that are interested in InteractionNet are comparing it to the libraries listed below
Sorting:
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆34Mar 19, 2025Updated 11 months ago
- AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations☆16Oct 10, 2023Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆23Apr 20, 2020Updated 5 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆24Mar 2, 2024Updated last year
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Aug 5, 2025Updated 6 months ago
- The code for NeurIPS 2023 paper DSR☆14Oct 8, 2023Updated 2 years ago
- Water Network-Augmented Two-State model for Protein−Ligand Binding Affinity Prediction☆12Jun 10, 2023Updated 2 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Dec 19, 2017Updated 8 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated last year
- PharML is a framework for predicting compound affinity for protein structures. It utilizes a novel Molecular-Highway Graph Neural Network…☆13May 8, 2020Updated 5 years ago
- A Python package to improve the accessibility and reproducibility of enhanced sampling simulations☆15May 16, 2018Updated 7 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆35Sep 16, 2025Updated 5 months ago
- HAC-Net: A Hybrid Attention-Based Convolutional Neural Network for Highly Accurate Protein-Ligand Binding Affinity Prediction☆61Dec 9, 2024Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 8 months ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 4 years ago
- https://grasp.ufv.br/☆15Jul 6, 2023Updated 2 years ago
- ☆13Aug 30, 2021Updated 4 years ago
- ☆32Mar 19, 2023Updated 2 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Sep 9, 2020Updated 5 years ago
- ☆14Jan 11, 2022Updated 4 years ago
- SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction☆17Feb 17, 2025Updated last year
- ☆14Jun 4, 2021Updated 4 years ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Jan 3, 2026Updated last month
- Optimization of binding affinities in chemical space for drug discovery☆36Jan 31, 2023Updated 3 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- ☆16Mar 8, 2024Updated last year
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆73Mar 27, 2025Updated 11 months ago
- ☆20Jul 3, 2024Updated last year
- ☆45Oct 17, 2025Updated 4 months ago
- PIGNet source code☆55Feb 13, 2022Updated 4 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Nov 2, 2023Updated 2 years ago
- ☆40May 22, 2024Updated last year
- ☆76Dec 20, 2023Updated 2 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Feb 8, 2024Updated 2 years ago
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆24Nov 6, 2024Updated last year
- Streamlined version of VirtualFlow combining both VFVS and VFLP☆21Jun 2, 2023Updated 2 years ago