Layne-Huang / PMDMLinks
☆144Updated 5 months ago
Alternatives and similar repositories for PMDM
Users that are interested in PMDM are comparing it to the libraries listed below
Sorting:
- Papers about Structure-based Drug Design (SBDD)☆137Updated 4 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆120Updated last month
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆79Updated last year
- ☆129Updated last year
- 3D_Molecular_Generation☆103Updated last year
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆53Updated last year
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆123Updated 3 weeks ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆202Updated 10 months ago
- ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)☆111Updated 2 years ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆100Updated this week
- Trained caffe models☆97Updated 2 years ago
- Diffusion model based protein-ligand flexible docking method☆116Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- ☆58Updated 5 months ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆313Updated last year
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆160Updated last month
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆70Updated last year
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- An awesome & curated list of docking papers☆121Updated 9 months ago
- ☆97Updated last year
- ☆34Updated 9 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆279Updated 2 weeks ago
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆205Updated 8 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆70Updated last year
- ☆166Updated 2 years ago
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆77Updated 2 years ago
- Official repository for MolCRAFT series☆135Updated 2 months ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- ☆16Updated last year
- ☆70Updated 2 years ago