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☆11Updated 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.☆19Updated 3 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 6 months ago
- Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)☆13Updated 3 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 2 weeks ago
- ☆50Updated 3 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆20Updated last year
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆22Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- ☆23Updated 6 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Implementation for SuperWater☆33Updated 2 months ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆19Updated 8 months ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆17Updated this week
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 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.☆50Updated 5 months ago
- ☆25Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆26Updated last week
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆16Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 10 months ago
- ☆35Updated last year
- Screening protocol with AUTODOCK-GPU☆13Updated 2 years ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆30Updated 3 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 5 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆17Updated 2 months ago
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆19Updated 10 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago