ambrishroy / LIGSIFT
LIGSIFT: An open-source tool for ligand structural alignment and virtual screening
☆15Updated 7 years ago
Alternatives and similar repositories for LIGSIFT:
Users that are interested in LIGSIFT are comparing it to the libraries listed below
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆15Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- RF-Score-VS binary☆30Updated 6 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆23Updated 6 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆19Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆25Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated this week
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆15Updated 5 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated last month
- ☆26Updated 9 months ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 11 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆19Updated last year
- ☆45Updated 4 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- Tutorial to build AMBER compatable protein+lipid systems☆14Updated 7 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Screening protocol with AUTODOCK-GPU☆11Updated 2 years ago
- ☆31Updated 11 months ago
- ☆13Updated last year
- Open-source online virtual screening tools for large databases☆18Updated 8 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆17Updated last year
- ☆86Updated 2 weeks ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- ☆33Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated 2 years ago