rochoa85 / dockECRLinks
dockECR: open consensus docking and ranking protocol for virtual screening of small molecules
☆26Updated 4 years ago
Alternatives and similar repositories for dockECR
Users that are interested in dockECR are comparing it to the libraries listed below
Sorting:
- ☆52Updated 6 months ago
- ☆33Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- Scripts to do docking, single virtual screening, and etc.☆20Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated 2 weeks ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆29Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Cloud-based Drug Binding Structure Prediction☆42Updated last week
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆34Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- RF-Score-VS binary☆31Updated 7 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 8 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆30Updated last month
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 5 months ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆43Updated last week
- ☆17Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆50Updated 2 weeks ago
- MD pharmacophores and virtual screening☆34Updated last year
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆22Updated 4 months ago
- Machine learning accelerated docking screens☆65Updated 10 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 5 months ago