Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning
☆17Apr 7, 2025Updated last year
Alternatives and similar repositories for Pharmrl
Users that are interested in Pharmrl are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆53Nov 5, 2025Updated 5 months ago
- 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
- Synthetic Accessibility via Fragment Assembly Generation☆23Updated this week
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Structure-based drug design based on Retrieval Augmented Generation☆26Nov 7, 2025Updated 5 months ago
- ☆12Oct 9, 2024Updated last year
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆19Nov 28, 2023Updated 2 years ago
- ☆12Jul 5, 2024Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- Official Implementation of CompassDock☆21Feb 13, 2026Updated 2 months ago
- Fully automated high-throughput MD pipeline☆90Mar 11, 2026Updated last month
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆18Feb 11, 2026Updated 2 months ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 10 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆20Aug 5, 2025Updated 8 months ago
- ☆15Dec 4, 2023Updated 2 years ago
- ☆26Oct 8, 2024Updated last year
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 11 months ago
- ☆12Apr 4, 2025Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Mar 30, 2026Updated 2 weeks ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆27Oct 16, 2023Updated 2 years ago
- ☆13Jun 7, 2024Updated last year
- ☆42Mar 26, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 2 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆47Jan 28, 2026Updated 2 months ago
- ☆29Oct 29, 2023Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 2 years ago
- AlphaFold-initiated replica exchange protein docking☆91Jun 5, 2025Updated 10 months ago
- Bi-Encoder approach for large-scale protein-peptide binding search☆13Jun 14, 2024Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆21Feb 20, 2025Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆34Mar 24, 2025Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated last year
- ☆22Dec 15, 2024Updated last year
- ☆15May 29, 2024Updated last year
- ☆15Apr 14, 2023Updated 3 years ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Nov 14, 2024Updated last year
- ☆54Jan 17, 2026Updated 2 months ago
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated 2 months ago