[NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening
☆248Jan 26, 2026Updated 7 months ago
Alternatives and similar repositories for DrugCLIP
Users that are interested in DrugCLIP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A hybrid pipeline to screen compounds with DrugCLIP and Schrodinger☆61Jun 2, 2026Updated 3 months ago
- ☆112Jun 15, 2026Updated 2 months ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆249Mar 22, 2026Updated 5 months ago
- Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.☆63Mar 30, 2026Updated 5 months ago
- SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction☆17Feb 17, 2025Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Pocket Detection part of "Drug The Whole Genome" project☆16Feb 3, 2026Updated 7 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Sep 14, 2024Updated last year
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆255Sep 29, 2025Updated 11 months ago
- Official repository for the review article "Modeling protein–ligand interactions for drug discovery in the era of deep learning."☆57Jun 23, 2026Updated 2 months ago
- Toward High-Accuracy Open-Source Biomolecular Structure Prediction.☆2,048Aug 1, 2026Updated last month
- Official Repository for the Uni-Mol Series Methods☆1,159May 29, 2025Updated last year
- ☆42Jan 21, 2026Updated 7 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆307Dec 23, 2025Updated 8 months ago
- Official repository for MolCRAFT series☆159Oct 27, 2025Updated 10 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Official repository for the Boltz biomolecular interaction models☆4,200May 29, 2026Updated 3 months ago
- Structure-aware PRotein ligand INTeraction (SPRINT) is a ultrafast deep learning framework for drug-target interaction prediction.☆21Feb 19, 2026Updated 6 months ago
- Plausibility checks for generated molecule poses.☆402Mar 7, 2026Updated 6 months ago
- An accurate and trainable end-to-end protein-ligand docking framework☆149Mar 24, 2025Updated last year
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆502Mar 9, 2026Updated 5 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆93Oct 6, 2025Updated 11 months ago
- Official repository of "ODesign: A World Model for Biomolecular Interaction Design"☆338Jul 1, 2026Updated 2 months ago
- ☆23Jul 6, 2026Updated 2 months ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆172Oct 1, 2024Updated last year
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆346Jan 10, 2024Updated 2 years ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆853Updated this week
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆102Jul 15, 2025Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆86Mar 18, 2026Updated 5 months ago
- ☆2,940Updated this week
- Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)☆246Updated this week
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆407Nov 16, 2023Updated 2 years ago
- Codes for our paper "UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design" (ICML 2025)☆98Dec 7, 2025Updated 9 months ago
- Codes for our paper "Programming Biomolecular Interactions with All-Atom Generative Model"☆92Jun 6, 2026Updated 3 months 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.
- Multi-domain Distribution Learning for De Novo Drug Design☆166Jan 26, 2026Updated 7 months ago
- Saprot: Protein Language Model with Structural Alphabet (AA+3Di)☆629Mar 8, 2026Updated 5 months ago
- A cyclic peptide-protein complex dataset derived from AFDB.☆67Mar 17, 2026Updated 5 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆336Oct 6, 2025Updated 11 months ago
- ☆67Jan 19, 2026Updated 7 months ago
- ☆12Oct 14, 2023Updated 2 years ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,571May 2, 2025Updated last year