sbhakat / AF-cryptic-pocket
Cryptic pocket prediction using AlphaFold 2
☆22Updated last year
Related projects ⓘ
Alternatives and complementary repositories for AF-cryptic-pocket
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆19Updated last month
- Automate MD associated calculations☆38Updated this week
- Computational Chemistry Workflows☆54Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆27Updated 4 months ago
- ☆25Updated 10 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 5 months ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆12Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated 3 weeks ago
- A collections of scripts for working molecular dynamics simulations☆40Updated 6 months ago
- ☆11Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated 9 months ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆14Updated 3 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆10Updated 8 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆10Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated 11 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆14Updated last month
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 5 months ago
- Pocket dynamics analysis tool☆12Updated 4 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated last year
- Weighted Ensemble Data Analysis and Plotting☆19Updated 2 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆17Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆43Updated 3 years ago
- Cloud-based Drug Binding Structure Prediction☆33Updated 2 months ago
- Lightweight induced fit docking☆19Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆17Updated last month
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- A middleware python tool for computational drug discovery on HPC architectures☆9Updated 9 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆22Updated 2 years ago
- Screening protocol with AUTODOCK-GPU☆10Updated last year
- ☆18Updated 3 years ago