Kitaolab / PaCS-ToolkitLinks
PaCS-Toolkit: Optimized software utilities for PaCS-MD and following analysis
☆19Updated 6 months ago
Alternatives and similar repositories for PaCS-Toolkit
Users that are interested in PaCS-Toolkit are comparing it to the libraries listed below
Sorting:
- Dashboard for LLM Drug Discovery Challenge.☆13Updated 2 years ago
- ☆40Updated 11 months ago
- ☆30Updated 2 years ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆39Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆73Updated 9 months ago
- ☆23Updated last week
- ☆67Updated 2 years ago
- ☆17Updated 4 months ago
- ☆26Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆53Updated 6 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆55Updated 5 months ago
- The public versio☆65Updated 2 years ago
- Software package for FEP☆20Updated last month
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆21Updated 3 months ago
- Fully automated high-throughput MD pipeline☆79Updated last month
- ☆69Updated last year
- Visualize atom and non-atom attributions and SMILES strings☆49Updated 2 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 5 months ago
- ☆12Updated last year
- ML-guided visual inspection for molecular docking☆20Updated 4 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- ☆39Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆67Updated 2 months ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆12Updated 5 months ago
- ☆40Updated 6 months ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆51Updated 4 months ago
- ☆14Updated 9 months ago
- Simple protein-ligand complex simulation with OpenMM☆89Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago