VirtualFlow / VFU
Streamlined version of VirtualFlow combining both VFVS and VFLP
☆16Updated last year
Related projects ⓘ
Alternatives and complementary repositories for VFU
- ☆12Updated 5 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆18Updated 4 months ago
- Automate MD associated calculations☆29Updated 3 weeks ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 5 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆27Updated 4 months ago
- ☆12Updated 4 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆10Updated 7 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆17Updated 3 weeks ago
- ☆19Updated last year
- ☆11Updated last year
- Cryptic pocket prediction using AlphaFold 2☆22Updated last year
- MD pharmacophores and virtual screening☆32Updated 10 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆14Updated 5 months ago
- Cloud-based Drug Binding Structure Prediction☆32Updated 2 months ago
- Scripts to do docking, single virtual screening, and etc.☆15Updated 10 months ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆13Updated 2 years ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆12Updated 11 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆17Updated 3 weeks ago
- ☆33Updated 8 months ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated 11 months ago
- Weighted Ensemble Data Analysis and Plotting☆19Updated 2 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆34Updated last month
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆17Updated last year
- Protein surface topographical mapping tool☆26Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 5 months ago