dkoes / pharmitLinks
Open-source online virtual screening tools for large databases
☆35Updated last month
Alternatives and similar repositories for pharmit
Users that are interested in pharmit are comparing it to the libraries listed below
Sorting:
- Computational Chemistry Workflows☆56Updated 3 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated 3 weeks ago
- Fully automated high-throughput MD pipeline☆86Updated last week
- ☆53Updated 8 months ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆66Updated 2 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆60Updated last month
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Screening protocol with AUTODOCK-GPU☆14Updated 2 years ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆21Updated 8 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆57Updated this week
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 3 weeks ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆55Updated last month
- Open-source tool for synthons-based library design.☆85Updated last year
- The code for the QuickVina homepage.☆36Updated 3 years ago
- ☆39Updated 5 months ago
- MD pharmacophores and virtual screening☆34Updated 2 years ago
- ☆35Updated last year
- ☆28Updated 8 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆28Updated 2 months ago
- ☆101Updated 10 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…☆17Updated last year
- Cloud-based Drug Binding Structure Prediction☆46Updated 2 months ago
- Kinase-focused fragment library☆67Updated this week
- Open-source tool to generate 3D-ready small molecules for virtual screening☆76Updated 2 months ago
- 3D ligand-based pharmacophore modeling☆52Updated last week
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆55Updated 2 months ago