ale94mleon / BindFlowLinks
A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
☆56Updated this week
Alternatives and similar repositories for BindFlow
Users that are interested in BindFlow are comparing it to the libraries listed below
Sorting:
- ☆51Updated 4 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆40Updated 3 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆55Updated 4 months ago
- ☆40Updated 6 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 4 months ago
- ☆51Updated 2 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 6 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 3 months ago
- ☆46Updated 6 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆28Updated 6 months ago
- Fully automated high-throughput MD pipeline☆76Updated last month
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 11 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆16Updated last year
- Code Space of SynLlama☆26Updated 3 months ago
- Quick mapping of Uniprot sequences to PDB structures☆34Updated 6 months ago
- ☆12Updated 2 years ago
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆19Updated 2 weeks ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated this week
- Computational Chemistry Workflows☆55Updated 3 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆27Updated 3 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- ☆58Updated 6 months ago
- Pocket dynamics analysis tool☆16Updated 4 months ago
- ☆16Updated 11 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆20Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- ☆67Updated 2 years ago