LBC-LNBio / pyKVFinder
pyKVFinder: Python-C parallel KVFinder
☆24Updated last week
Alternatives and similar repositories for pyKVFinder:
Users that are interested in pyKVFinder are comparing it to the libraries listed below
- Fully automated high-throughput MD pipeline☆58Updated 3 weeks ago
- Binding pocket optimization based on force fields and docking scoring functions☆31Updated 3 weeks ago
- Open-source online virtual screening tools for large databases☆19Updated 9 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated last week
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆32Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated 3 weeks ago
- ☆18Updated 3 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆23Updated this week
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 6 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 10 months ago
- Collection of Python scripts to setup and run simulations with OpenMM☆16Updated 4 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆36Updated 8 months ago
- Scripts to do docking, single virtual screening, and etc.☆18Updated last year
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆18Updated 8 months ago
- Screening protocol with AUTODOCK-GPU☆11Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆32Updated last month
- The code for the QuickVina homepage.☆33Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆58Updated 3 months ago
- ☆57Updated last year
- ☆38Updated 2 weeks ago
- ☆35Updated last year
- ☆85Updated last month
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆28Updated 10 months ago