YinanHuang / 3DLinkerView external linksLinks
An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
☆51Oct 21, 2022Updated 3 years ago
Alternatives and similar repositories for 3DLinker
Users that are interested in 3DLinker are comparing it to the libraries listed below
Sorting:
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆371Apr 17, 2024Updated last year
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- ☆37Jan 8, 2021Updated 5 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 4 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- ☆13Dec 29, 2022Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- ☆26Oct 31, 2022Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 4, 2026Updated last week
- A Molecular Benchmark for Disease and Target Based Machine Learning☆24Feb 9, 2022Updated 4 years ago
- ☆21Mar 14, 2023Updated 2 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆73Mar 6, 2025Updated 11 months ago
- ☆22Mar 11, 2023Updated 2 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆385Nov 16, 2023Updated 2 years ago
- Code for "De novo molecular design with chemical language models"☆13Nov 10, 2021Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Jan 27, 2022Updated 4 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆69Dec 6, 2024Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆97Oct 30, 2025Updated 3 months ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆36Oct 2, 2023Updated 2 years ago
- The implementation of Modof for Molecule Optimization☆32Sep 21, 2023Updated 2 years ago
- A Euclidean diffusion model for structure-based drug design.☆485Jun 25, 2025Updated 7 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Mar 31, 2025Updated 10 months ago
- An implementation of the Solubility Forecast Index (SFI)☆23Oct 6, 2025Updated 4 months ago
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆12Jun 3, 2025Updated 8 months ago
- ☆13Apr 15, 2024Updated last year
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Dec 19, 2017Updated 8 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated 10 months ago
- ☆62Nov 28, 2023Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 3 years ago