OdinZhang / SurfGenLinks
SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation
☆67Updated 7 months ago
Alternatives and similar repositories for SurfGen
Users that are interested in SurfGen are comparing it to the libraries listed below
Sorting:
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated last year
- 3D_Molecular_Generation☆91Updated 7 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- ☆101Updated 2 years ago
- ☆44Updated last year
- my own studied materials and scripts☆50Updated 2 months ago
- ☆114Updated 10 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆68Updated 2 weeks ago
- Papers about Structure-based Drug Design (SBDD)☆114Updated 6 months ago
- ☆56Updated 2 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆31Updated last year
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆91Updated 2 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆65Updated 6 months ago
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆30Updated 9 months ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆48Updated last week
- ☆57Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆44Updated 2 years ago
- ☆33Updated 2 months ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆32Updated last year
- ☆21Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆60Updated 11 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆67Updated last year
- A universal structure-directed lead optimization☆44Updated 3 months ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆34Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆53Updated last month
- Diffusion model based protein-ligand flexible docking method☆106Updated 7 months ago
- ☆32Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆61Updated 11 months ago