Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"
☆72Apr 17, 2024Updated last year
Alternatives and similar repositories for FLAG
Users that are interested in FLAG are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Feb 20, 2024Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Jul 26, 2023Updated 2 years ago
- 3D_Molecular_Generation☆107Nov 23, 2024Updated last year
- Autoregressive fragment-based diffusion for target-aware ligand design☆33May 23, 2024Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆30Jun 30, 2025Updated 8 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆392Nov 16, 2023Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- LLM for Drug Editing, ICLR 2024☆157May 28, 2024Updated last year
- Papers about Structure-based Drug Design (SBDD)☆144Sep 1, 2025Updated 6 months ago
- A Euclidean diffusion model for structure-based drug design.☆491Jun 25, 2025Updated 9 months ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆50Jul 17, 2023Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆69Dec 6, 2024Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆89Jul 15, 2025Updated 8 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Oct 21, 2022Updated 3 years ago
- ☆76Dec 20, 2023Updated 2 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆111Aug 13, 2025Updated 7 months ago
- ☆10Dec 20, 2023Updated 2 years ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆69Jul 27, 2023Updated 2 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆324Jan 10, 2024Updated 2 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆373Apr 17, 2024Updated last year
- PIGNet source code☆55Feb 13, 2022Updated 4 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Jul 2, 2024Updated last year
- ☆24Jul 5, 2023Updated 2 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆322Jan 4, 2024Updated 2 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆290Dec 23, 2025Updated 3 months ago
- ☆80Feb 26, 2024Updated 2 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆30Dec 3, 2025Updated 3 months ago
- ☆39Jun 24, 2024Updated last year
- a method for CPI and DTA prediction☆11Jun 18, 2022Updated 3 years ago
- ☆37Jan 8, 2021Updated 5 years ago
- This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)☆49Sep 14, 2023Updated 2 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆49Jan 24, 2022Updated 4 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆235Mar 10, 2023Updated 3 years ago
- ☆11Jun 16, 2024Updated last year
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆214Apr 15, 2025Updated 11 months ago