Kitaolab / PaCS-Toolkit
PaCS-Toolkit: Optimized software utilities for PaCS-MD and following analysis
☆16Updated 2 months ago
Alternatives and similar repositories for PaCS-Toolkit:
Users that are interested in PaCS-Toolkit are comparing it to the libraries listed below
- The public versio☆40Updated last year
- Weighted Ensemble Data Analysis and Plotting☆22Updated 4 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆20Updated last week
- ☆31Updated 2 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆23Updated last year
- ☆25Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆18Updated last month
- Dashboard for LLM Drug Discovery Challenge.☆12Updated last year
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- ☆39Updated 6 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆20Updated last month
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆27Updated 3 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆17Updated 2 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆20Updated this week
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆16Updated 2 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Pocket dynamics analysis tool☆12Updated this week
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆47Updated 8 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆37Updated last year
- ☆15Updated 5 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 7 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 8 months ago
- ☆54Updated last year
- Visualize atom and non-atom attributions and SMILES strings☆44Updated last year
- ☆18Updated last year
- ☆21Updated 5 months ago
- MMGX: Multiple Molecular Graph eXplainable Discovery☆16Updated 9 months ago