radifar / PyPLIF-HIPPOSLinks
HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
☆31Updated 2 years ago
Alternatives and similar repositories for PyPLIF-HIPPOS
Users that are interested in PyPLIF-HIPPOS are comparing it to the libraries listed below
Sorting:
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 6 months ago
- 3D ligand-based pharmacophore modeling☆52Updated 7 months ago
- ☆47Updated 5 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- ☆52Updated 7 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆25Updated 3 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- Python package to facilitate the use of popular docking software☆16Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆58Updated 8 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆27Updated 2 years ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Scripts to do docking, single virtual screening, and etc.☆21Updated last year
- ☆33Updated last year
- ☆17Updated last year
- ☆25Updated 6 years ago
- ☆55Updated 2 months ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆37Updated 4 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆42Updated last year
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆22Updated 5 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated 2 months ago
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- ☆35Updated last year
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago