The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)
☆19Feb 23, 2024Updated 2 years ago
Alternatives and similar repositories for LinkerNet
Users that are interested in LinkerNet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆19Dec 16, 2024Updated last year
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- ☆24Jul 14, 2024Updated last year
- ☆14Oct 16, 2022Updated 3 years ago
- ☆23Mar 8, 2024Updated 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.
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆41Jul 17, 2025Updated 10 months ago
- Boltzina: Efficient and Accurate Virtual Screening via Docking-Guided Binding Prediction with Boltz-2☆95May 16, 2026Updated 3 weeks ago
- ☆15Dec 4, 2023Updated 2 years ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆20Dec 22, 2024Updated last year
- Papers about Structure-based Drug Design (SBDD)☆152Sep 1, 2025Updated 9 months ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆38Jul 16, 2024Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆51Updated this week
- ☆21May 28, 2025Updated last year
- The Supplementary data in the paper "A Survey and Systematic Assessment of Computational Methods for Drug Response Prediction"☆12Sep 27, 2019Updated 6 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.
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆22Oct 2, 2024Updated last year
- ☆39Jun 24, 2024Updated last year
- User-friendly extensions to the Disease Ontology☆20Sep 9, 2016Updated 9 years ago
- ☆19Jul 8, 2022Updated 3 years ago
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆21Aug 15, 2025Updated 9 months ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆73Jul 27, 2023Updated 2 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆28Nov 7, 2025Updated 7 months ago
- Machine Learning tools for Coarse Graining☆32Updated this week
- Python client for TeraChem Cloud☆13Jun 19, 2025Updated 11 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- LLM Reasoning Benchmark & Chain-of-Thoughts Dataset for Chemistry☆53Oct 9, 2025Updated 8 months ago
- ☆26Dec 6, 2025Updated 6 months ago
- PKSmart: Predicting PK properties using Chemical Structures☆21Sep 26, 2025Updated 8 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆28Oct 16, 2023Updated 2 years ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- The Nutmeg machine learning models☆11Jan 23, 2025Updated last year
- The official code implementation for DREAMwalk in Python.☆32Jul 28, 2023Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆93Mar 31, 2026Updated 2 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆13Apr 8, 2025Updated last year
- When you face some problem in drug discovery, just delete☆13Aug 3, 2024Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)☆85Apr 21, 2026Updated last month
- Official implementation of Panacea: A foundation model for clinical trial design, recruitment, search, and summarization.☆21Dec 24, 2024Updated last year
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆12Jul 26, 2021Updated 4 years ago
- ☆27Jul 3, 2024Updated last year