ParImmune / SINAPsLinks
☆18Updated 3 years ago
Alternatives and similar repositories for SINAPs
Users that are interested in SINAPs are comparing it to the libraries listed below
Sorting:
- Computational Chemistry Workflows☆55Updated 3 years ago
- Weighted Ensemble Data Analysis and Plotting☆24Updated 2 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 4 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆26Updated this week
- Free Parametrization for Small Molecules☆30Updated last week
- ☆28Updated 3 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…☆16Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 5 months ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- Multiscale Simulation Tool for Backmapping☆18Updated last week
- Fully automated high-throughput MD pipeline☆69Updated this week
- ☆34Updated last year
- Cloud-based Drug Binding Structure Prediction☆38Updated 5 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- ☆22Updated 6 months ago
- ☆25Updated last year
- ☆50Updated 3 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆47Updated this week
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆22Updated last year
- ☆21Updated 8 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆30Updated 2 months ago
- Analysis of non-covalent interactions in MD trajectories☆61Updated 7 months ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated 3 weeks ago