ammvitor / CATLinks
☆10Updated 7 years ago
Alternatives and similar repositories for CAT
Users that are interested in CAT are comparing it to the libraries listed below
Sorting:
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 9 months ago
- MD pharmacophores and virtual screening☆34Updated 2 years ago
- ☆17Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 11 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆30Updated 4 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 10 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- ☆28Updated 8 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- RF-Score-VS binary☆31Updated 7 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 3 weeks ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- Kinome-wide structural pocket similarity☆10Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 3 years ago
- ☆28Updated 2 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Updated 5 years ago
- Cloud-based Drug Binding Structure Prediction☆46Updated 2 months ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated 2 weeks ago
- a VMD plugin for binding affinity prediction using end-point free energy methods☆28Updated 9 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆26Updated 2 years ago
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆23Updated 6 months ago
- ☆21Updated last year