insilichem / gaudi
GaudiMM: A modular optimization platform for molecular design
☆32Updated 6 months ago
Related projects ⓘ
Alternatives and complementary repositories for gaudi
- ☆44Updated 4 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆27Updated last week
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆33Updated 8 months ago
- Shape-based alignment of molecules using 3D point-based representation☆19Updated 8 months ago
- ☆37Updated 3 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆31Updated last year
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆19Updated 5 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 5 months ago
- A collections of scripts for working molecular dynamics simulations☆40Updated 5 months ago
- ☆15Updated last year
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆24Updated last year
- development repository for PyInteraph2☆21Updated last year
- ☆32Updated 3 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆31Updated this week
- ☆41Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated last year
- Cloud-based Drug Binding Structure Prediction☆33Updated 2 months ago
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆32Updated 10 months ago
- Chemical Structure Handling for Pandas DataFrames☆32Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 7 months ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆26Updated last year
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆17Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆34Updated last month
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆10Updated last year