tubiana / screening_protocolLinks
Screening protocol with AUTODOCK-GPU
☆12Updated 2 years ago
Alternatives and similar repositories for screening_protocol
Users that are interested in screening_protocol are comparing it to the libraries listed below
Sorting:
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆57Updated 2 months ago
- ☆65Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆69Updated 6 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆50Updated 3 weeks ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 2 months ago
- Fully automated high-throughput MD pipeline☆62Updated last month
- 3D ligand-based pharmacophore modeling☆49Updated 2 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 3 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Open-source online virtual screening tools for large databases☆27Updated last year
- ☆18Updated 3 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 3 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated 2 weeks ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆48Updated 2 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆45Updated last month
- 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
- De novo drug design with deep interactome learning☆36Updated last month
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆39Updated last year
- Simple protein-ligand complex simulation with OpenMM☆85Updated last year
- ☆52Updated 4 months ago
- Pocket dynamics analysis tool☆15Updated 2 months ago
- Thompson Sampling☆70Updated 2 months ago
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆28Updated 3 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated 2 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆58Updated this week
- ☆48Updated 2 months ago