Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models
☆83Jul 1, 2026Updated 2 weeks ago
Alternatives and similar repositories for GEMS
Users that are interested in GEMS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.☆62Mar 30, 2026Updated 3 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆91Oct 6, 2025Updated 9 months ago
- code for SeqDance/ESMDance, biophysics-informed protein language models☆60Jan 28, 2026Updated 5 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆31Jun 9, 2026Updated last month
- PoseX: A Molecular Docking Benchmark☆82Mar 23, 2026Updated 3 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- An accurate and trainable end-to-end protein-ligand docking framework☆139Mar 24, 2025Updated last year
- Learning Universal Representations of Intermolecular Interactions with ATOMICA☆226Apr 13, 2026Updated 3 months ago
- ☆58Jan 19, 2026Updated 6 months ago
- Biasing Conformational Sampling in AlphaFold 3 and Boltz-2 via Pair Representation Scaling☆29Jul 6, 2026Updated 2 weeks ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson.☆19Jun 26, 2026Updated 3 weeks ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆177Jun 25, 2026Updated 3 weeks ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆93Mar 31, 2026Updated 3 months ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆254Sep 29, 2025Updated 9 months ago
- ☆15Jun 25, 2026Updated 3 weeks ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- DualBind is a 3D structure-based deep learning model with a dual-loss framework for accurate and fast protein-ligand binding affinity pre…☆24Oct 21, 2025Updated 8 months ago
- PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.☆257Nov 5, 2025Updated 8 months ago
- ☆17Jul 7, 2024Updated 2 years ago
- Implementation for SuperWater☆52Jun 2, 2026Updated last month
- Modelling protein conformational landscape with Alphafold☆61Aug 29, 2025Updated 10 months ago
- ☆23Oct 2, 2024Updated last year
- ☆135Updated this week
- Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning☆851Updated this week
- T-ALPHA: a hierarchical transformer-based deep neural network for protein-ligand binding affinity prediction with uncertainty-aware self-…☆32Feb 24, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Predicting mutational effects on protein binding from folding energy. ICML 2025.☆46Jun 29, 2026Updated 3 weeks ago
- NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025 https://www.nature.com/articles/s41467-025-67808-z☆49Nov 4, 2025Updated 8 months ago
- EnsembleFlex - Flexibility Analysis of Structure Ensembles☆19Sep 10, 2025Updated 10 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆333Oct 6, 2025Updated 9 months ago
- ☆15Aug 8, 2025Updated 11 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆163Jan 26, 2026Updated 5 months ago
- ☆22Mar 30, 2024Updated 2 years ago
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆162May 14, 2025Updated last year
- ☆27May 15, 2019Updated 7 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆21Jan 4, 2025Updated last year
- Structure prediction and design of proteins with noncanonical amino acids☆139Feb 1, 2026Updated 5 months ago
- Benchmarking tools and analysis scripts for processing and evaluating structural data from the OpenBind EV-A71 2A dataset☆48May 21, 2026Updated 2 months ago
- workflow used to prepare PPB-Affinity database☆34Aug 22, 2024Updated last year
- ☆15Jan 5, 2026Updated 6 months ago
- ☆29Feb 27, 2026Updated 4 months ago
- ☆27Jun 29, 2025Updated last year