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:
- ☆12Oct 9, 2024Updated 2 years ago
- Deep Residual Learning for Molecular Force Fields☆13Aug 12, 2026Updated 2 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.☆19Jun 26, 2026Updated 4 months ago
- ☆12Jul 5, 2024Updated 2 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆90Jan 8, 2025Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- Associated code/pipeline for the publication "AI-assisted protein design to rapidly convert antibody sequences to intrabodies targeting d…☆18Feb 18, 2025Updated last year
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆18Feb 11, 2026Updated 8 months ago
- AI-native molecular docking framework unified with site binding, conformation sampling and scoring☆21Oct 14, 2026Updated 2 weeks ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆21Nov 28, 2023Updated 2 years ago
- ML-guided visual inspection for molecular docking☆22Jun 3, 2025Updated last year
- Code for ApoDock☆22Apr 7, 2025Updated last year
- ☆15Dec 4, 2023Updated 2 years ago
- Official Implementation of CompassDock☆21Feb 13, 2026Updated 8 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆26Oct 8, 2024Updated 2 years ago
- ☆13Jun 7, 2024Updated 2 years ago
- Open-source Deep Learning Framework for Allosteric Pocket Prediction☆17Jul 31, 2026Updated 3 months ago
- ☆16Aug 8, 2025Updated last year
- ☆15Apr 4, 2025Updated last year
- AlphaFold-initiated replica exchange protein docking☆95Jun 5, 2025Updated last year
- ☆28Jul 3, 2024Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 3 years ago
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆31Sep 17, 2025Updated last year
- 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.
- ☆44Mar 26, 2025Updated last year
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆33Updated this week
- A fragment-based molecular assembly toolkit☆54Updated this week
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆26May 22, 2025Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆31Oct 16, 2023Updated 3 years ago
- Bi-Encoder approach for large-scale protein-peptide binding search☆13Jun 14, 2024Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated last year
- ☆15May 29, 2024Updated 2 years ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆18Sep 13, 2025Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆72Jul 5, 2026Updated 3 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆33May 22, 2025Updated last year
- [JCIM 2026] Biasing Conformational Sampling in AlphaFold 3 and Boltz-2 via Pair Representation Scaling☆32Aug 20, 2026Updated 2 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- ☆23Oct 2, 2024Updated 2 years ago
- ☆12Mar 18, 2024Updated 2 years ago
- ☆32Oct 29, 2023Updated 3 years ago