CCPBioSim / CCP5_Simulation_of_BioMoleculesLinks
☆17Updated 5 months ago
Alternatives and similar repositories for CCP5_Simulation_of_BioMolecules
Users that are interested in CCP5_Simulation_of_BioMolecules are comparing it to the libraries listed below
Sorting:
- Free Parametrization for Small Molecules☆50Updated 3 months ago
- Cloud-based Drug Binding Structure Prediction☆46Updated 2 months ago
- ☆18Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 9 months ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 3 months ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated 2 years ago
- Tools to build coarse grained models and perform simulations with OpenMM☆25Updated 3 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 10 months ago
- ☆21Updated last year
- ☆16Updated last year
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆32Updated 2 weeks ago
- Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…☆24Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- development repository for PyInteraph2☆22Updated 9 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Updated last year
- ☆22Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 3 weeks ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 10 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- model builder for molecular dynamics simulations☆16Updated 2 years ago
- ☆32Updated 7 months ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 3 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated 3 weeks ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Updated 2 months ago