DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
☆44Jan 22, 2024Updated 2 years ago
Alternatives and similar repositories for DeepRMSD-Vina_Optimization
Users that are interested in DeepRMSD-Vina_Optimization are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆32Dec 2, 2024Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆56Dec 27, 2023Updated 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.☆22Jan 4, 2025Updated last year
- Prediction and re-engineering of the cofactor specificity of Rossmann-fold proteins☆16Nov 5, 2023Updated 2 years ago
- ☆15Jul 7, 2024Updated 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.
- Open source code for TankBind. Galixir Tenchnologies☆188Nov 1, 2023Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆52Sep 27, 2026Updated 2 weeks ago
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 3 years ago
- ☆118Apr 17, 2023Updated 3 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆17Apr 3, 2026Updated 6 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆56Sep 19, 2026Updated 3 weeks ago
- ☆16Jan 5, 2021Updated 5 years ago
- A generalized enzyme kinetics parameter prediction model.☆98Oct 2, 2025Updated last year
- Fully automated high-throughput MD pipeline☆109Sep 18, 2026Updated 3 weeks 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.
- calculating RMSD between 2 conformers with different atom names☆13Jan 13, 2021Updated 5 years ago
- ☆15Apr 14, 2023Updated 3 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆119Aug 13, 2025Updated last year
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 5 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- A deep reinforcement learning library for conformer generation.☆20Apr 15, 2024Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆26Mar 2, 2024Updated 2 years ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆194Feb 7, 2022Updated 4 years ago
- A series of scripts that facilitate the prediction of user-defined protein structural properties using AlphaFold2☆12Aug 28, 2023Updated 3 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.
- A semi-automated force field converter for GROMACS. Enables users to easily convert a system between two all-atom force fields. Requires …☆18Aug 1, 2026Updated 2 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆34Aug 9, 2021Updated 5 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 6 years ago
- Python Toolbox For Rosetta Silent Files Processing☆10Aug 2, 2021Updated 5 years ago
- ☆34Mar 19, 2023Updated 3 years ago
- ☆16Dec 10, 2024Updated last year
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,579May 2, 2025Updated last year
- Diffusion model based protein-ligand flexible docking method☆121Oct 30, 2024Updated last year
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆19Apr 16, 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.
- ☆63Sep 18, 2025Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Sep 20, 2021Updated 5 years ago
- Molecular Dynamic Graph Neural Network☆20Aug 5, 2021Updated 5 years ago
- ☆10Nov 17, 2020Updated 5 years ago
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 3 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆309Dec 23, 2025Updated 9 months ago
- Deep learning framework for protein sequence design from a backbone scaffold that can leverage the molecular context including non-protei…☆50Nov 4, 2025Updated 11 months ago