chonglab-pitt / wedapLinks
Weighted Ensemble Data Analysis and Plotting
☆24Updated 8 months ago
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☆22Updated 2 years ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…☆16Updated 11 months ago
- Multiscale Simulation Tool for Backmapping☆17Updated 2 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated this week
- ☆12Updated last year
- ☆21Updated 3 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆19Updated 8 months ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 8 months ago
- ☆18Updated 3 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated last year
- ☆11Updated 7 months ago
- Contributed and additional nodes for maize☆14Updated 2 months ago
- 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☆12Updated 2 months ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- ☆25Updated last year
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆12Updated 2 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆16Updated 8 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last week
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆15Updated 11 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆17Updated 7 months ago
- A tutorials suite for BioSimSpace.☆25Updated last month
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆19Updated 10 months ago
- Lightweight induced fit docking☆21Updated 2 years ago
- ☆21Updated 5 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago