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:
- Consensus pharmacophore for Drug Design☆14Updated 3 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 8 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆22Updated 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 10 months ago
- ☆26Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 6 months ago
- ☆17Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 months ago
- ☆52Updated 6 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆35Updated last month
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆38Updated 2 weeks ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆20Updated 6 months ago
- ☆32Updated 3 months ago
- ☆25Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆17Updated 2 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)☆14Updated 3 years ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 4 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆57Updated 7 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆33Updated 2 months ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆30Updated 3 years ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆18Updated last month
- Implementation for SuperWater☆34Updated 3 weeks ago
- Pocket dynamics analysis tool☆16Updated 6 months ago
- ☆13Updated last year
- Python API for Pharmer☆12Updated 6 years ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year