schrojunzhang / KarmaDock
☆101Updated 6 months ago
Alternatives and similar repositories for KarmaDock:
Users that are interested in KarmaDock are comparing it to the libraries listed below
- Diffusion model based protein-ligand flexible docking method☆99Updated 3 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆73Updated 6 months ago
- 3D_Molecular_Generation☆82Updated 2 months ago
- ☆93Updated last year
- ☆54Updated last year
- Graph variational encoders for drug engineering and potentiation☆29Updated 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, …☆55Updated 3 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆101Updated 3 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆39Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆64Updated last week
- ☆32Updated 8 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆51Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- Official repository for the Deep Docking protocol☆109Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆113Updated last year
- ☆35Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆45Updated 2 months ago
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆114Updated 8 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆60Updated 2 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆58Updated 2 months ago
- ☆121Updated 2 years ago
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆59Updated last year
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆82Updated this week
- ☆67Updated last year
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆66Updated 4 months ago
- binding free energy estimator 2☆109Updated 2 months ago
- ☆32Updated last year
- Python3 translation of AutoDockTools☆111Updated 8 months ago
- my own studied materials and scripts☆44Updated 2 months ago
- ☆34Updated last year