SE(3)-equivariant point cloud networks for virtual screening
☆11Nov 1, 2022Updated 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:
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- ☆12Jul 31, 2020Updated 5 years ago
- ☆67Jun 27, 2025Updated last year
- ☆34Mar 19, 2023Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆26Dec 4, 2019Updated 6 years ago
- Open source code for DyScore☆20Jan 9, 2023Updated 3 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- ☆81Apr 7, 2026Updated 3 months ago
- ☆22Jan 5, 2025Updated last year
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Nov 14, 2024Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆41Oct 30, 2023Updated 2 years ago
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆13Jul 5, 2023Updated 3 years ago
- The code for NeurIPS 2023 paper DSR☆14Oct 8, 2023Updated 2 years ago
- 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.
- ☆24Jul 5, 2023Updated 3 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Sep 15, 2023Updated 2 years ago
- ☆12Oct 9, 2024Updated last year
- ☆17Oct 30, 2023Updated 2 years ago
- Neural Iterative Selection-Expansion using LigandMPNN/LASErMPNN and Boltz-2x☆59Jul 14, 2026Updated last week
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Jan 12, 2021Updated 5 years ago
- Flexible Protein-Protein Docking with a Multi-Track Iterative Transformer.☆101Jul 29, 2024Updated last year
- Some ideas on methods for comparing classification models☆10May 17, 2020Updated 6 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated 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.
- ☆34Feb 28, 2022Updated 4 years ago
- ☆38Mar 8, 2024Updated 2 years ago
- A Deep Learning Framework for Allosteric Site Prediction☆17May 21, 2025Updated last year
- Quick mapping of Uniprot sequences to PDB structures☆36Apr 1, 2025Updated last year
- Repository for training, evaluating and using synthesis prediction models☆18Aug 13, 2025Updated 11 months ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 5 years ago
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Feb 27, 2026Updated 4 months ago
- ☆14May 15, 2024Updated 2 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.
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Jun 15, 2026Updated last month
- Prediction of metabolites formed by phase I and phase II xenobiotic metabolism.☆16May 25, 2022Updated 4 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆27Oct 17, 2023Updated 2 years ago
- Repository for Chemical Perception Sampling Tools☆23Aug 13, 2024Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆51Mar 11, 2024Updated 2 years ago
- ☆20Jul 3, 2024Updated 2 years ago