seoklab / GalaxyWater-CNN
3D-CNN based water position prediction method
☆11Updated last year
Related projects ⓘ
Alternatives and complementary repositories for GalaxyWater-CNN
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Cryptic pocket prediction using AlphaFold 2☆22Updated last year
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆19Updated 7 months ago
- ☆21Updated 9 months ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆27Updated 3 weeks ago
- ☆32Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- Lightweight induced fit docking☆19Updated last year
- Differentiable Pairing using Alignment-based Language Models☆17Updated 10 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆34Updated last month
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆27Updated last week
- ☆22Updated 6 months ago
- Cloud-based Drug Binding Structure Prediction☆33Updated 2 months ago
- ☆62Updated 4 months ago
- development repository for PyInteraph2☆21Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆27Updated 4 months ago
- Tools to build coarse grained models and perform simulations with OpenMM☆20Updated last year
- Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoop☆10Updated 5 months ago
- A Light-Weight And Interpretable Molecular Docking Model☆15Updated last month
- Computational Chemistry Workflows☆54Updated 2 years ago
- Converts AlphaFold distograms into distance matrices and saves them into a number of formats☆11Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆45Updated 8 months ago
- protein conformational spaces meet machine learning☆41Updated last week
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆10Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆40Updated 2 weeks ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆9Updated 7 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 5 months ago