sbhakat / AF-cryptic-pocketLinks
Cryptic pocket prediction using AlphaFold 2
☆22Updated 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:
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- ☆12Updated last year
- Weighted Ensemble Data Analysis and Plotting☆24Updated 8 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated last week
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- ☆25Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 2 months ago
- ☆21Updated 3 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- ☆10Updated 5 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆16Updated 8 months ago
- Pocket dynamics analysis tool☆13Updated 3 weeks ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆24Updated 3 weeks ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 8 months ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated this week
- Lightweight induced fit docking☆21Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 2 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- ☆35Updated 2 months 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