cbi-society / cheminfo_tutorial_20241028_pub
☆31Updated 2 months ago
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
- Computational Chemistry Workflows☆54Updated 2 years ago
- The public versio☆40Updated last year
- ☆85Updated last year
- Machine learning accelerated docking screens☆27Updated 2 months ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 7 months ago
- ☆21Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆42Updated last month
- ☆26Updated 7 months ago
- RF-Score-VS binary☆30Updated 6 years ago
- Automate MD associated calculations☆54Updated last week
- Cloud-based Drug Binding Structure Prediction☆34Updated 4 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆39Updated this week
- ☆50Updated 6 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆20Updated last month
- ☆18Updated 3 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 9 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆37Updated last year
- ☆17Updated 11 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆36Updated 3 months ago
- ☆18Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆45Updated 2 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆17Updated last week
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated 11 months ago
- Molecular Library Toolbox☆56Updated 2 months ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- An open library to work with pharmacophores.☆42Updated last year