fergaljd / cyclops
☆15Updated this week
Alternatives and similar repositories for cyclops:
Users that are interested in cyclops are comparing it to the libraries listed below
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated last month
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 7 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- ☆30Updated 9 months ago
- ☆85Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆27Updated 9 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆42Updated last month
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆24Updated this week
- RF-Score-VS binary☆30Updated 6 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- ☆18Updated last year
- Automate MD associated calculations☆54Updated last week
- ☆44Updated 4 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated last year
- ☆17Updated 11 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 9 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆22Updated last year
- Machine learning accelerated docking screens☆27Updated 2 months ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆14Updated 3 months ago
- ☆17Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆24Updated 3 months ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- 3D ligand-based pharmacophore modeling☆48Updated last year
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 3 months ago
- Tutorial to build AMBER compatable protein+lipid systems☆14Updated 7 years ago