dkoes / pharmitLinks
Open-source online virtual screening tools for large databases
☆27Updated last year
Alternatives and similar repositories for pharmit
Users that are interested in pharmit are comparing it to the libraries listed below
Sorting:
- ☆48Updated 2 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆45Updated last month
- Computational Chemistry Workflows☆53Updated 2 years ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Fully automated high-throughput MD pipeline☆61Updated 3 weeks ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- 3D ligand-based pharmacophore modeling☆49Updated 2 months ago
- ☆54Updated 4 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆34Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆48Updated 2 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆50Updated 3 weeks ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- 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 and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆40Updated last year
- ☆17Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 5 months ago
- ☆17Updated 3 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 2 weeks ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated 3 weeks ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated last month
- 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
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- RF-Score-VS binary☆31Updated 6 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 3 months ago
- 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
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆35Updated last month
- Ligand bioactivity prediction☆58Updated 11 months ago