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
Alternatives and similar repositories for IGModel
Users that are interested in IGModel are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆11May 25, 2026Updated 2 months ago
- Contrastive learning and pre-trained encoder (CLAPE) for protein-small molecules binding (SMB) sites prediction☆19Aug 22, 2024Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆26Mar 2, 2024Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆44Jan 22, 2024Updated 2 years ago
- ☆13Nov 26, 2024Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆12Oct 9, 2024Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated last year
- Topological transformer for protein-ligand complex interaction prediction.☆46Nov 25, 2025Updated 8 months ago
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆33Dec 8, 2023Updated 2 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆119Aug 13, 2025Updated 11 months ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆32Dec 2, 2024Updated last year
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Aug 18, 2024Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years 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.
- ☆42Mar 26, 2025Updated last year
- 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 last month
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆33Apr 25, 2025Updated last year
- ☆40Feb 20, 2026Updated 5 months ago
- Python rich client for visual protein Sequence to Structure Analysis☆22Mar 31, 2026Updated 4 months ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆18Sep 13, 2025Updated 10 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆302Dec 23, 2025Updated 7 months ago
- ☆57Jan 15, 2026Updated 6 months ago
- nanobody melting temperature prediction using protein embeddings☆13Feb 24, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆10Jul 13, 2026Updated 3 weeks ago
- DyRAMO: Dynamic Reliability Adjustment for Multi-objective Optimization☆16Mar 17, 2025Updated last year
- ☆42May 22, 2024Updated 2 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆35Jul 29, 2026Updated last week
- A generalized enzyme kinetics parameter prediction model.☆96Oct 2, 2025Updated 10 months ago
- Fast, gene-specific joint humanisation of antibody heavy and light chains.☆24Nov 11, 2025Updated 8 months ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Nov 14, 2024Updated last year
- Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desm…☆23Apr 14, 2026Updated 3 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆39Jul 15, 2026Updated 3 weeks ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆77Mar 27, 2025Updated last year
- ☆118Apr 17, 2023Updated 3 years ago
- ☆128Jul 18, 2025Updated last year
- The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc…☆14Feb 11, 2026Updated 5 months ago
- ☆74Feb 13, 2026Updated 5 months ago
- SST2 implementation in openmm☆23Jul 9, 2026Updated last month
- ☆15Jan 5, 2026Updated 7 months ago