Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"
☆70Dec 16, 2024Updated last year
Alternatives and similar repositories for OpenVS
Users that are interested in OpenVS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆16Oct 27, 2024Updated last year
- Fully automated high-throughput MD pipeline☆108Jul 23, 2026Updated last month
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆176May 22, 2026Updated 3 months ago
- Code for ApoDock☆21Apr 7, 2025Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆51Updated this week
- 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.
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆22Sep 23, 2025Updated 11 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆36Updated this week
- ☆23Oct 2, 2024Updated last year
- The Rosetta Bio-macromolecule modeling package. Available through license with the University of Washington.☆468Updated this week
- T-ALPHA: a hierarchical transformer-based deep neural network for protein-ligand binding affinity prediction with uncertainty-aware self-…☆32Feb 24, 2025Updated last year
- Pocket dynamics analysis tool☆18Apr 24, 2026Updated 4 months ago
- Structure prediction of alternative protein conformations☆86Feb 24, 2025Updated last year
- Automated Adaptive Absolute alchemical Free Energy calculator☆126Jul 28, 2026Updated last month
- Diffusion model based protein-ligand flexible docking method☆121Oct 30, 2024Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated last year
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Nov 14, 2024Updated last year
- Modelling protein conformational landscape with Alphafold☆61Aug 29, 2025Updated last year
- ☆12Oct 9, 2024Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆30Oct 16, 2023Updated 2 years ago
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆33Jul 28, 2026Updated last month
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆164May 14, 2025Updated last year
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆115Oct 31, 2024Updated last year
- AI-powered Virtual Screening☆94Jun 23, 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.
- Template-based protein design with Raygun☆150Jul 30, 2026Updated last month
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆119Aug 13, 2025Updated last year
- Molecular Dynamics for Experimentalists☆72Jul 28, 2026Updated last month
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Apr 21, 2025Updated last year
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆307Dec 23, 2025Updated 8 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆56Dec 27, 2023Updated 2 years ago
- Boltzina: Efficient and Accurate Virtual Screening via Docking-Guided Binding Prediction with Boltz-2☆100May 16, 2026Updated 3 months ago
- ☆14May 15, 2024Updated 2 years ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Use AutoDock for Ligand-based Virtual Screening☆23Aug 18, 2024Updated 2 years ago
- ☆15Aug 8, 2025Updated last year
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆145Sep 3, 2025Updated last year
- CPSign - an open source modeling software made for QSAR, written in Java☆15Aug 17, 2024Updated 2 years ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆175Aug 18, 2026Updated 2 weeks ago
- SmartCADD is an open-source virtual screening platform that combines deep learning, computer-aided drug design (CADD), and quantum mecha…☆29Jan 16, 2025Updated last year