iipharma / transpharmer-repoView external linksLinks
☆41Mar 26, 2025Updated 10 months ago
Alternatives and similar repositories for transpharmer-repo
Users that are interested in transpharmer-repo are comparing it to the libraries listed below
Sorting:
- ☆13Oct 9, 2024Updated last year
- ☆12Jul 5, 2024Updated last year
- ☆11Aug 13, 2025Updated 6 months ago
- ☆12Oct 9, 2024Updated 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 (https…☆17Jun 14, 2024Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Mar 24, 2025Updated 10 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆31Mar 24, 2025Updated 10 months ago
- ☆21Oct 2, 2024Updated last year
- ☆56Dec 5, 2025Updated 2 months ago
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆27Apr 25, 2025Updated 9 months ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆16Apr 7, 2025Updated 10 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆27Dec 3, 2025Updated 2 months ago
- Structure-based drug design based on Retrieval Augmented Generation☆24Nov 7, 2025Updated 3 months ago
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆27Dec 2, 2025Updated 2 months ago
- ☆22Apr 20, 2025Updated 9 months ago
- ☆26Oct 31, 2022Updated 3 years ago
- A universal structure-directed lead optimization☆70Jan 30, 2026Updated 2 weeks ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 4, 2026Updated last week
- ☆17Sep 4, 2023Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆25Jun 9, 2024Updated last year
- ☆44Jul 13, 2025Updated 7 months ago
- Python toolkit for pre- and post-processing of FMO calculations☆15Jan 24, 2026Updated 3 weeks ago
- ☆16Sep 15, 2025Updated 5 months ago
- DyRAMO: Dynamic Reliability Adjustment for Multi-objective Optimization☆15Mar 17, 2025Updated 11 months ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 10 months ago
- ☆25Dec 6, 2025Updated 2 months ago
- benchmarking AI-powered docking methods from the perspective of virtual screening☆32Dec 26, 2024Updated last year
- ☆22Mar 11, 2023Updated 2 years ago
- 3D_Molecular_Generation☆106Nov 23, 2024Updated last year
- ☆10Apr 20, 2022Updated 3 years ago
- ☆20May 28, 2025Updated 8 months ago
- ☆64Nov 28, 2023Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Synthetic Accessibility via Fragment Assembly Generation☆17Feb 1, 2026Updated 2 weeks ago
- POLYGON VAE For de novo Polypharmacology☆42Mar 5, 2025Updated 11 months ago
- ☆40Jul 8, 2023Updated 2 years ago