DSDPFlex: Flexible-Receptor Docking with GPU Acceleration
☆26Dec 24, 2025Updated 8 months ago
Alternatives and similar repositories for DSDPFlex
Users that are interested in DSDPFlex are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆23Feb 20, 2025Updated last year
- Code for ApoDock☆21Apr 7, 2025Updated last year
- ☆60May 9, 2025Updated last year
- ☆13Dec 29, 2022Updated 3 years ago
- ☆23Oct 2, 2024Updated 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.
- ☆19Aug 18, 2026Updated last month
- Implementation for SuperWater☆53Jun 2, 2026Updated 3 months ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆92Sep 2, 2025Updated last year
- No description yet.☆19Aug 8, 2024Updated 2 years ago
- 3D_Molecular_Generation☆116Nov 23, 2024Updated last year
- Official Implementation of CompassDock☆21Feb 13, 2026Updated 7 months ago
- Synthetic Accessibility via Fragment Assembly Generation☆24Jul 3, 2026Updated 2 months ago
- Prediction of Protein-Small molecule binding affinities☆22Oct 1, 2025Updated 11 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆42Jun 17, 2026Updated 3 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Supernova's MM-PBSA binding free energy calculation tool.☆14Updated this week
- Language models for drug discovery using torchrl☆121Updated this week
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆176Sep 7, 2026Updated 2 weeks ago
- ☆40Feb 20, 2026Updated 7 months ago
- Free Parametrization for Small Molecules☆66Jun 30, 2026Updated 2 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- ☆34Feb 27, 2026Updated 6 months ago
- Explicit crosslinks in AlphaFold 3☆22Mar 17, 2025Updated last year
- Histidine Protonation State Optimizer for setting up MD simulations based on semi-empirical QM resonance☆20Mar 6, 2026Updated 6 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A Unified GPU-Accelerated Platform for High-Throughput Structure-Based, Ligand-Based, and Synergistic Hybrid Virtual Screening☆31Feb 24, 2026Updated 6 months ago
- Repository for Q and Q-FEP modules☆27Updated this week
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated last year
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆17Jan 16, 2026Updated 8 months ago
- ML-based ligand generator☆23May 8, 2026Updated 4 months ago
- Curate datasets with ease.☆32Sep 19, 2024Updated 2 years ago
- Diffusion model based protein-ligand flexible docking method☆121Oct 30, 2024Updated last year
- ☆101Feb 24, 2025Updated last year
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆18Sep 13, 2025Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆27Sep 28, 2021Updated 4 years ago
- AI-augmented R-group exploration in medicinal chemistry☆21Sep 25, 2024Updated last year
- Code for the paper "Learning to engineer protein flexibility".☆22Mar 24, 2026Updated 5 months ago
- Computer-aided synthesis planning☆61Updated this week
- Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding☆39Updated this week
- Cheminformatic extension for SQLAlchemy☆18Aug 9, 2026Updated last month
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆42Oct 30, 2023Updated 2 years ago