chonglab-pitt / wedapLinks
Weighted Ensemble Data Analysis and Plotting
☆24Updated last month
Alternatives and similar repositories for wedap
Users that are interested in wedap are comparing it to the libraries listed below
Sorting:
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- ☆18Updated 3 years ago
- ☆12Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Fully automated high-throughput MD pipeline☆64Updated last month
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆30Updated 2 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆19Updated 10 months ago
- Lightweight induced fit docking☆21Updated 2 years ago
- ☆22Updated 5 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated last month
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 4 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
- ☆21Updated 8 months ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 5 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated 2 months ago
- ☆28Updated last year
- Computational Chemistry Workflows☆54Updated 3 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 10 months ago
- A tutorials suite for BioSimSpace.☆25Updated 3 months ago
- Contributed and additional nodes for maize☆16Updated 4 months ago
- Multiscale Simulation Tool for Backmapping☆17Updated 2 weeks ago
- ☆22Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆18Updated 10 months ago
- ☆50Updated 3 months ago
- ML-guided visual inspection for molecular docking☆18Updated 2 months ago
- ☆28Updated 3 months ago