ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation
☆22Jul 23, 2024Updated 2 years ago
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☆17Apr 19, 2017Updated 9 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- ☆11Oct 1, 2021Updated 4 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.
- ☆13Jul 5, 2024Updated 2 years ago
- ☆17Jun 16, 2022Updated 4 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- 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
- ☆14Oct 9, 2024Updated last year
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆32Jul 13, 2026Updated last month
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated last year
- ☆10Jul 30, 2024Updated 2 years ago
- De novo drug design with deep interactome learning☆21Mar 19, 2026Updated 5 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.
- ☆13Nov 26, 2024Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆36Jul 24, 2026Updated 3 weeks ago
- ☆24Jul 27, 2021Updated 5 years ago
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆35Updated this week
- ☆16Dec 24, 2016Updated 9 years ago
- ☆17Jul 7, 2024Updated 2 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆42Jun 17, 2026Updated 2 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆46Jun 26, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- pythonic interface to virtual screening software☆94Sep 4, 2025Updated 11 months ago
- ☆41Jun 24, 2024Updated 2 years ago
- COATI: multi-modal contrastive pre-training for representing and traversing chemical space☆126Mar 23, 2024Updated 2 years ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆29Aug 7, 2026Updated last week
- LillyMol Public Code☆17Updated this week
- ☆101Feb 24, 2025Updated last year
- Thompson Sampling☆81May 7, 2025Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆29Oct 16, 2023Updated 2 years ago
- Harder, better, faster, stronger☆16Jan 15, 2019Updated 7 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.
- PharmacoForge: Generates pharmacophores conditioned on a protein pocket using a diffusion model☆16Jan 6, 2026Updated 7 months ago
- BayeshERG Official Repository☆16May 30, 2025Updated last year
- source code for deppHop☆36Aug 19, 2022Updated 4 years ago
- ☆20May 25, 2026Updated 2 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆51Jun 5, 2026Updated 2 months ago
- Open Source, Prepare a molecular dynamic simulation from scratch without installing local VMD, use LigParGen for topology, it is one of t…☆13Jul 3, 2023Updated 3 years ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆35Dec 10, 2025Updated 8 months ago