chonglab-pitt / wedapLinks
Weighted Ensemble Data Analysis and Plotting
☆24Updated 3 weeks 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☆23Updated 2 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- Fully automated high-throughput MD pipeline☆61Updated 3 weeks ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last month
- 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
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆30Updated last month
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Multiscale Simulation Tool for Backmapping☆17Updated last week
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 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
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 2 weeks ago
- ☆18Updated 3 years ago
- ☆12Updated 2 years ago
- A collections of scripts for working molecular dynamics simulations☆44Updated last year
- ☆48Updated 2 months ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆29Updated 4 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated 3 weeks ago
- Contributed and additional nodes for maize☆15Updated 3 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 3 months ago
- ☆21Updated 5 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 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
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 4 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆19Updated 10 months ago
- 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 last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆45Updated last month