jr-marchand / caviarLinks
// PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
☆44Updated 2 years ago
Alternatives and similar repositories for caviar
Users that are interested in caviar are comparing it to the libraries listed below
Sorting:
- ☆46Updated 4 years ago
- ☆17Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- faster docking☆19Updated 4 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 7 months ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Ligand bioactivity prediction☆58Updated last year
- Open-source tool for synthons-based library design.☆82Updated 8 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 7 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- Computational Chemistry Workflows☆55Updated 3 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Kinase-focused fragment library☆66Updated 2 weeks ago
- ☆35Updated last year
- ☆28Updated 4 months ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆59Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- ☆55Updated 3 weeks ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Machine learning accelerated docking screens☆58Updated 8 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated 2 weeks ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆42Updated 7 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆49Updated this week
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago