dptech-corp / Uni-Dock2Links
GPU-accelerated molecular docking software: Uni-Dock 2
☆44Updated 3 weeks ago
Alternatives and similar repositories for Uni-Dock2
Users that are interested in Uni-Dock2 are comparing it to the libraries listed below
Sorting:
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆124Updated last week
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- The public versio☆78Updated 2 years ago
- ☆70Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆85Updated 6 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆72Updated 10 months ago
- ☆131Updated last year
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆49Updated 2 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆91Updated 6 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆84Updated last month
- AI-powered Virtual Screening☆85Updated 2 years ago
- ☆80Updated 4 years ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆141Updated this week
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆50Updated 2 months ago
- GenMol is a generative AI model for creating novel molecules. It utilizes masked discrete diffusion and fragment-based generation to crea…☆149Updated last week
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆75Updated last month
- A universal structure-directed lead optimization☆65Updated 9 months ago
- The official repository of Uni-pKa☆91Updated 9 months ago
- Integrated physics-based and ligand-based modeling.☆69Updated 2 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆57Updated last week
- An interoperable Python framework for biomolecular simulation.☆141Updated last month
- Trusted force field files for gromacs☆67Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆128Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆157Updated last month
- ☆89Updated last year
- ☆67Updated 8 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆135Updated last month
- ☆80Updated last year
- A heterogeneous OpenCL implementation of AutoDock Vina☆87Updated 2 years ago