chonglab-pitt / wedapLinks
Weighted Ensemble Data Analysis and Plotting
☆24Updated 2 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☆24Updated 2 years ago
- Free Parametrization for Small Molecules☆36Updated this week
- ☆12Updated 2 years 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
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆26Updated this week
- Fully automated high-throughput MD pipeline☆69Updated this week
- Multiscale Simulation Tool for Backmapping☆18Updated 2 weeks ago
- ☆22Updated 6 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆19Updated 11 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 2 weeks ago
- ☆18Updated 3 years ago
- Lightweight induced fit docking☆21Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 5 months ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆37Updated 6 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- Contributed and additional nodes for maize☆17Updated 5 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated 3 weeks ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 2 months ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆18Updated 10 months ago
- A tutorials suite for BioSimSpace.☆25Updated 4 months ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 10 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 2 months ago
- ☆25Updated last year
- Deep generative modeling of protein structural ensembles☆25Updated 5 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated last year