zaixizhang / Awesome-SBDD
Papers about Structure-based Drug Design (SBDD)
☆92Updated 2 months ago
Alternatives and similar repositories for Awesome-SBDD:
Users that are interested in Awesome-SBDD are comparing it to the libraries listed below
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆61Updated 9 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆77Updated 9 months ago
- Implementation for ICML 2024 paper "MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space"☆82Updated 4 months ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆93Updated 7 months ago
- ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)☆85Updated last year
- ☆118Updated 3 months ago
- 3D_Molecular_Generation☆82Updated 2 months ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆233Updated last year
- Geometry Deep Learning for Drug Discovery and Life Science☆63Updated 9 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆43Updated 6 months ago
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆81Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆60Updated 2 months ago
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆43Updated last week
- ☆48Updated 2 years ago
- Diffusion model based protein-ligand flexible docking method☆99Updated 3 months ago
- An awesome & curated list of docking papers☆97Updated last month
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆110Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆106Updated last year
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆33Updated 5 months ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated 11 months ago
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆114Updated 8 months ago
- This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"☆99Updated 9 months ago
- This repo contains the codes for our paper Conditional Antibody Design as 3D Equivariant Graph Translation.☆91Updated last year
- ☆62Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆88Updated last year
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆27Updated 4 months ago
- Full-Atom Peptide Design based on Multi-modal Flow Matching (ICML 2024)☆57Updated 4 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆28Updated last year
- ☆81Updated 4 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆45Updated last year