PARCE-project / PARCE-1
PARCE version 1.0
☆12Updated 4 years ago
Alternatives and similar repositories for PARCE-1:
Users that are interested in PARCE-1 are comparing it to the libraries listed below
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆17Updated last year
- PepFun 2.0: improved protocols for the analysis of natural and modified peptides☆22Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated 3 weeks ago
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆68Updated 8 months ago
- ☆85Updated 2 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆32Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆34Updated this week
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆11Updated 2 weeks ago
- Fully automated high-throughput MD pipeline☆60Updated 3 weeks ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆38Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 6 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆31Updated last month
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Trusted force field files for gromacs☆47Updated 5 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆33Updated 2 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆16Updated 2 weeks ago
- ☆33Updated last year
- A Motif Hash Based Method for Matching Crosslinkers into Peptides and Proteins☆18Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆32Updated last month
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated 11 months ago
- Open-source online virtual screening tools for large databases☆20Updated 9 months ago
- Calculation of interatomic interactions in molecular structures☆91Updated 7 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Practical Cheminformatics Blog Posts☆59Updated last month
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated last month