ambrishroy / LIGSIFTLinks
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
Sorting:
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆28Updated 5 months ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated 2 weeks ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- The code for the QuickVina homepage.☆35Updated 2 years ago
- ☆13Updated 3 months ago
- ☆55Updated last week
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 4 months ago
- pains filter using rdktit☆11Updated 10 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Updated 4 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 6 months ago
- 3D diverse conformers generation using rdkit☆23Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated 2 years ago
- ☆47Updated 5 years ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated 2 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- ☆35Updated last year
- Computational Chemistry Workflows☆55Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 8 months ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Tautomer ratios in solution☆26Updated 4 years ago