CCBatIIT / AlGDock
Molecular docking with Alchemical Interaction Grids
☆25Updated last month
Related projects ⓘ
Alternatives and complementary repositories for AlGDock
- Subpocket-based fingerprint for kinase pocket comparison☆31Updated last year
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆29Updated 4 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆43Updated 3 years ago
- ☆44Updated 4 years ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆45Updated 8 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆34Updated last month
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆25Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- ☆22Updated last week
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 7 months ago
- ☆30Updated 7 months ago
- The code for the QuickVina homepage.☆30Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆46Updated last year
- Computational Chemistry Workflows☆53Updated 2 years ago
- ☆15Updated last year
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 5 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated last year
- ☆22Updated 5 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆22Updated 2 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 3 years ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆13Updated 2 years ago
- ☆41Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated last year
- Scripts to do docking, single virtual screening, and etc.☆15Updated 11 months ago
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆22Updated last month
- MD pharmacophores and virtual screening☆32Updated 11 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Machine learning accelerated docking screens☆27Updated last month