camlab-ethz / GEMSLinks
Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models
☆33Updated 2 weeks ago
Alternatives and similar repositories for GEMS
Users that are interested in GEMS are comparing it to the libraries listed below
Sorting:
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last month
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- ☆55Updated 2 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆58Updated 2 months ago
- ☆32Updated 2 years ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆49Updated 8 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated last year
- Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoop☆14Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆41Updated 3 months ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆19Updated 9 months ago
- Benchmarking code accompanying the release of `bioemu`☆45Updated 2 months ago
- ☆78Updated last year
- Convert coarse-grained protein structure to all-atom model☆44Updated 4 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆70Updated 10 months ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆34Updated 2 years ago
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆36Updated last year
- ☆42Updated last year
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆32Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated 10 months ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆46Updated 10 months ago
- A benchmark for 3D biomolecular structure prediction models☆66Updated 4 months ago
- T-ALPHA: a hierarchical transformer-based deep neural network for protein-ligand binding affinity prediction with uncertainty-aware self-…☆28Updated 7 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆28Updated 6 months ago
- ☆27Updated last year
- Deep generative modeling of protein structural ensembles☆28Updated 2 weeks ago
- ☆51Updated 2 months ago
- Folding-Docking-Affinity framework for protein-ligand affinity prediction☆27Updated 6 months ago
- Generate intrinsically disordered peptide conformations via machine learning☆23Updated last year
- POLYGON VAE For de novo Polypharmacology☆38Updated 7 months ago
- Fragment-based Molecular Expansion☆22Updated last year