FelixBaensch / MORTAR
MOlecule fRagmenTAtion fRamework
☆19Updated this week
Related projects ⓘ
Alternatives and complementary repositories for MORTAR
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 5 months ago
- ☆37Updated 3 months ago
- Use AutoDock for Ligand-based Virtual Screening☆20Updated 3 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆17Updated last year
- Automate MD associated calculations☆38Updated this week
- MD pharmacophores and virtual screening☆32Updated 11 months ago
- Direct-to-SVG small molecule drawer.☆23Updated 3 months ago
- ☆21Updated last year
- ☆85Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆41Updated this week
- Parallelized Open Babel & Autodock suite Pipeline☆23Updated 6 years ago
- ☆21Updated 3 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆12Updated last month
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated last year
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 2 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Base image providing dependencies for ASKCOS Docker images☆12Updated 5 months ago
- ChEMBL Similarity Search☆17Updated 3 years ago
- ☆15Updated 7 years ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆38Updated last week
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated last year
- ☆30Updated 7 months ago
- ☆50Updated 4 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆27Updated 7 months ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆18Updated 2 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆24Updated 3 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆17Updated last month
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆23Updated last month
- ☆18Updated 3 years ago