Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training" proposed by CarbonSilicon AI.
☆117Aug 13, 2025Updated 10 months ago
Alternatives and similar repositories for CarsiDock
Users that are interested in CarsiDock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆142Aug 8, 2024Updated last year
- ☆118Apr 17, 2023Updated 3 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆297Dec 23, 2025Updated 6 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆46Jun 26, 2024Updated 2 years ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆253Sep 29, 2025Updated 9 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆28Oct 16, 2023Updated 2 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆31Jun 9, 2026Updated last month
- An accurate and trainable end-to-end protein-ligand docking framework☆138Mar 24, 2025Updated last year
- 3D_Molecular_Generation☆116Nov 23, 2024Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆57Dec 27, 2023Updated 2 years ago
- Open source code for TankBind. Galixir Tenchnologies☆184Nov 1, 2023Updated 2 years ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆31Feb 20, 2024Updated 2 years ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆331Oct 6, 2025Updated 9 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆61Mar 30, 2026Updated 3 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Diffusion model based protein-ligand flexible docking method☆117Oct 30, 2024Updated last year
- ☆42May 22, 2024Updated 2 years ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆21Jan 4, 2025Updated last year
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆64Jun 27, 2025Updated last year
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆39Jul 16, 2024Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- Uni-Dock: a GPU-accelerated molecular docking program☆303Jun 30, 2026Updated last week
- ☆810May 18, 2026Updated last month
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆144Jul 16, 2025Updated 11 months 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.
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆98Jul 15, 2025Updated 11 months ago
- The discovery of novel functional materials with targeted properties remains a fundamental challenge in materials science. In this work, …☆30Dec 30, 2025Updated 6 months ago
- ☆84Jan 8, 2024Updated 2 years ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆144Jan 13, 2026Updated 5 months ago
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆139Sep 3, 2025Updated 10 months ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,535May 2, 2025Updated last year
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆118Oct 27, 2023Updated 2 years ago
- Official implementation of "BInD: Bond and Interaction-Generating Diffusion Model for Multi-Objective Structure-Based Drug Design" (Advan…☆32Jul 24, 2025Updated 11 months ago
- ☆80Apr 7, 2026Updated 3 months ago
- 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.
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆38Jan 23, 2024Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Protein-ligand structure prediction☆240Jul 31, 2025Updated 11 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆213Sep 22, 2023Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆406Nov 16, 2023Updated 2 years ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆32Dec 2, 2024Updated last year
- Fully automated high-throughput MD pipeline☆100Mar 11, 2026Updated 3 months ago