sbhakat / AF-cryptic-pocketLinks
Cryptic pocket prediction using AlphaFold 2
☆24Updated 2 years ago
Alternatives and similar repositories for AF-cryptic-pocket
Users that are interested in AF-cryptic-pocket are comparing it to the libraries listed below
Sorting:
- ☆12Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- ☆25Updated last year
- 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
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆18Updated 10 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 3 months ago
- ☆22Updated 5 months ago
- ☆28Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 4 months ago
- Fully automated high-throughput MD pipeline☆63Updated last month
- Computational Chemistry Workflows☆54Updated 3 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 4 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆25Updated 2 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 4 months ago
- ☆49Updated 2 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 9 months ago
- Lightweight induced fit docking☆21Updated 2 years ago
- ☆10Updated 5 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆69Updated 6 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆19Updated 10 months ago
- Weighted Ensemble Data Analysis and Plotting☆24Updated last month
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 4 months ago
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Updated 3 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆50Updated 2 months ago
- ☆21Updated 7 months ago
- ☆67Updated 2 years ago