SE(3)-equivariant point cloud networks for virtual screening
☆24Apr 29, 2023Updated 3 years ago
Alternatives and similar repositories for PointVS
Users that are interested in PointVS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆11Sep 2, 2024Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆28Oct 16, 2023Updated 2 years ago
- ☆20Sep 14, 2022Updated 3 years ago
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆13Jan 22, 2024Updated 2 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Nov 29, 2022Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction☆17Feb 17, 2025Updated last year
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 2 years ago
- Clusters protein chains based on CA distance difference☆18Jul 22, 2026Updated 2 weeks ago
- ☆14Mar 7, 2024Updated 2 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆77Apr 21, 2026Updated 3 months ago
- ☆28Oct 30, 2023Updated 2 years ago
- Fast and accurate protein domain segmentation using Invariant Point Attention☆46May 22, 2025Updated last year
- ☆14Jan 11, 2022Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆31Dec 30, 2022Updated 3 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.
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 3 years ago
- Adding hydrogens to molecular models☆64Nov 24, 2025Updated 8 months ago
- ML-guided visual inspection for molecular docking☆22Jun 3, 2025Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆39Mar 19, 2025Updated last year
- This repository contains the implementation of a novel machine learning classifier trained on the Dataset of Congruent Inhibitors and Dec…☆22Sep 8, 2020Updated 5 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Apr 16, 2026Updated 3 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆99Mar 2, 2023Updated 3 years ago
- ☆13Oct 3, 2017Updated 8 years ago
- ☆11Nov 22, 2024Updated last year
- 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.
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆50Jun 21, 2023Updated 3 years ago
- Watvina is not all you need for docking, but with torsion, water, pharmacophore, scaffold, post-minimization functions.☆73Updated this week
- Integrated physics-based and ligand-based modeling.☆70Oct 27, 2025Updated 9 months ago
- Open source code for DyScore☆20Jan 9, 2023Updated 3 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- This repo is deprecated. I move the work to support molstar in nglview: https://github.com/nglviewer/nglview☆12Dec 3, 2024Updated last year
- TorchFEM: Another Finite Element Package...in PyTorch☆17Apr 19, 2024Updated 2 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Deep generative models of voxel grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 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.
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆35Jul 24, 2026Updated 2 weeks ago
- A package for calling DEL selections and running data analysis on the results☆18Jul 23, 2026Updated 2 weeks ago
- ☆28Aug 20, 2022Updated 3 years ago
- 3D pharmacophore signatures and fingerprints☆118May 8, 2025Updated last year
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆450Jul 5, 2026Updated last month
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated 2 years ago