volkamerlab / plipify
☆15Updated 2 years ago
Alternatives and similar repositories for plipify:
Users that are interested in plipify are comparing it to the libraries listed below
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- example demonstrating a free energy estimation starting from OFF and OpenMM☆11Updated 4 years ago
- ☆15Updated 5 years ago
- ☆33Updated 11 months ago
- ☆44Updated 4 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆26Updated 8 months ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆19Updated 9 months ago
- ☆14Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 2 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated 9 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆29Updated last week
- Standalone charge assignment from Espaloma framework.☆38Updated 7 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- Cloud-based Drug Binding Structure Prediction☆34Updated 3 weeks ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆37Updated 2 weeks ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- ☆22Updated 8 months ago
- Identifying silly molecules☆15Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Dynamic pharmacophore modeling of molecular interactions☆34Updated 9 months ago
- ☆28Updated last year
- Molecular docking with Alchemical Interaction Grids☆26Updated last week
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆25Updated 2 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆40Updated last week
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated last year
- A collections of scripts for working molecular dynamics simulations☆42Updated 8 months ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆29Updated 4 months ago