ammvitor / CATLinks
☆10Updated 6 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 6 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 7 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Cloud-based Drug Binding Structure Prediction☆38Updated 7 months ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- ☆28Updated 5 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- ☆17Updated last year
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆12Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated last year
- Fully automated high-throughput MD pipeline☆81Updated last month
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆26Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 5 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago
- ☆21Updated 10 months ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- ☆26Updated 2 years ago
- Python API for Pharmer☆12Updated 6 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆29Updated 4 years ago
- ☆27Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year