cbi-society / cheminfo_tutorial_20241028_pubLinks
☆40Updated last year
Alternatives and similar repositories for cheminfo_tutorial_20241028_pub
Users that are interested in cheminfo_tutorial_20241028_pub are comparing it to the libraries listed below
Sorting:
- ☆101Updated 11 months ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- The public versio☆81Updated 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.☆60Updated last month
- Fully automated high-throughput MD pipeline☆86Updated last week
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆47Updated 4 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆58Updated last week
- ☆55Updated 2 weeks ago
- ☆17Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Ligand-Protein Interaction Mapping☆72Updated 9 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆68Updated 2 months ago
- An open library to work with pharmacophores.☆49Updated 2 years ago
- ☆54Updated 8 months ago
- ☆29Updated 8 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 9 months ago
- ☆28Updated 2 years ago
- ☆69Updated 2 years ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆53Updated 8 months ago
- Open-source tool for synthons-based library design.☆85Updated last year
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆142Updated last week
- ☆19Updated last year
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated 2 years ago
- ☆41Updated 10 months ago
- Kinase-focused fragment library☆67Updated this week
- Thompson Sampling☆79Updated 8 months ago
- ☆67Updated this week
- RF-Score-VS binary☆31Updated 7 years ago
- ☆49Updated 5 years ago