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:
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- Updated version of Silicos-it's shape-based alignment tool☆45Updated 3 months ago
- 3D diverse conformers generation using rdkit☆23Updated 3 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- ☆28Updated 7 months ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 8 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- The code for the QuickVina homepage.☆36Updated 3 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆30Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Tautomer ratios in solution☆26Updated 4 years ago
- pains filter using rdktit☆11Updated 10 years ago
- RF-Score-VS binary☆31Updated 7 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 2 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 6 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- ☆55Updated 3 weeks ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 11 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- Cloud-based Drug Binding Structure Prediction☆45Updated last month
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Updated 4 years ago
- ☆21Updated 6 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- ☆47Updated 5 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 9 months ago
- ☆17Updated last year