ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation
☆22Jul 23, 2024Updated last year
Alternatives and similar repositories for ChemSpaceAL
Users that are interested in ChemSpaceAL are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation☆17Dec 14, 2023Updated 2 years ago
- ☆13Apr 15, 2024Updated 2 years ago
- Tutorial to build AMBER compatable protein+lipid systems☆16Apr 19, 2017Updated 9 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆31Jun 9, 2026Updated last week
- 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 script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…☆15May 1, 2023Updated 3 years ago
- ☆17Jun 16, 2022Updated 4 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- ☆13Jul 5, 2024Updated last year
- LillyMol Public Code☆17Jun 8, 2026Updated last week
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- ☆13Oct 9, 2024Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆31Mar 4, 2026Updated 3 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆17Sep 13, 2025Updated 9 months ago
- ☆10Jul 30, 2024Updated last year
- ☆24Jul 27, 2021Updated 4 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆31Updated this week
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆28May 7, 2026Updated last month
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆16Mar 20, 2023Updated 3 years ago
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated last year
- ☆16Dec 24, 2016Updated 9 years ago
- ☆13Nov 26, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆40Mar 30, 2026Updated 2 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆29Nov 2, 2025Updated 7 months ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 9 months ago
- ☆101Feb 24, 2025Updated last year
- COATI: multi-modal contrastive pre-training for representing and traversing chemical space☆125Mar 23, 2024Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Benchmarking code accompanying the release of `bioemu`☆63Jun 5, 2026Updated last week
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆28Oct 16, 2023Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Thompson Sampling☆81May 7, 2025Updated last year
- BayeshERG Official Repository☆16May 30, 2025Updated last year
- source code for deppHop☆35Aug 19, 2022Updated 3 years ago
- ☆69Feb 17, 2026Updated 4 months ago
- ☆21Feb 16, 2024Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- CAPLA: improved prediction of protein-ligand binding affinity by a deep learning approach based on a cross-attention mechanism☆25Nov 9, 2022Updated 3 years ago