Layne-Huang / PMDMLinks
☆142Updated 2 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)☆126Updated last month
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆110Updated last year
- ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)☆109Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆193Updated 7 months ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆50Updated last year
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆116Updated last year
- 3D_Molecular_Generation☆100Updated 10 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆72Updated last year
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆82Updated last month
- ☆124Updated last year
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆291Updated last year
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- Trained caffe models☆95Updated 2 years ago
- Diffusion model based protein-ligand flexible docking method☆114Updated 11 months ago
- ☆161Updated 2 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆71Updated 2 years ago
- Codes for our paper "UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design" (ICML 2025)☆55Updated last week
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆195Updated 2 years ago
- An awesome & curated list of docking papers☆115Updated 7 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆70Updated 10 months ago
- ☆31Updated 6 months ago
- Official repository for MolCRAFT series☆118Updated 2 months ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆348Updated last year
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)☆169Updated 2 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆218Updated 3 weeks ago
- ☆14Updated 9 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆266Updated last year