dkoes / pharmitLinks
Open-source online virtual screening tools for large databases
☆32Updated last year
Alternatives and similar repositories for pharmit
Users that are interested in pharmit are comparing it to the libraries listed below
Sorting:
- Computational Chemistry Workflows☆55Updated 3 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆51Updated last month
- ☆51Updated 5 months ago
- Fully automated high-throughput MD pipeline☆81Updated last month
- An open library to work with pharmacophores.☆46Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Screening protocol with AUTODOCK-GPU☆13Updated 2 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.☆56Updated 7 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆30Updated 2 weeks ago
- ☆55Updated last month
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 5 months ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆20Updated 5 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
- ☆35Updated last year
- 3D ligand-based pharmacophore modeling☆50Updated 5 months ago