CCBatIIT / AlGDock
Molecular docking with Alchemical Interaction Grids
☆26Updated last week
Alternatives and similar repositories for AlGDock:
Users that are interested in AlGDock are comparing it to the libraries listed below
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆30Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- ☆22Updated 8 months ago
- ☆44Updated 4 years ago
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆11Updated 6 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆37Updated 2 weeks ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆25Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated 11 months ago
- ☆23Updated 3 months ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆13Updated 2 years ago
- ☆33Updated 11 months ago
- Python optimisation of atomistic ligand charges to maximize receptor binding affinity☆12Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆15Updated 2 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- ☆17Updated last year
- faster docking☆19Updated 3 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated last year
- Machine learning accelerated docking screens☆27Updated last month
- Python API for Pharmer☆11Updated 5 years ago
- ☆15Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year