xiaoyangqu / ECIFGraphLinks
Water Network-Augmented Two-State model for Protein−Ligand Binding Affinity Prediction
☆11Updated 2 years ago
Alternatives and similar repositories for ECIFGraph
Users that are interested in ECIFGraph are comparing it to the libraries listed below
Sorting:
- ☆9Updated 4 years ago
- Consensus pharmacophore for Drug Design☆11Updated 2 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆19Updated last year
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆19Updated 7 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- ☆50Updated 3 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 10 months ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆19Updated 2 months ago
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆19Updated 9 months ago
- ☆22Updated 5 months ago
- ☆16Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated 2 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated 2 months ago
- Implementation for SuperWater☆32Updated last month
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.