GilbertoPPereira / PROTACability
☆12Updated last year
Alternatives and similar repositories for PROTACability:
Users that are interested in PROTACability are comparing it to the libraries listed below
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆20Updated last week
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 7 months ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆15Updated 7 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆11Updated 10 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated last month
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆12Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆31Updated 3 months ago
- Weighted Ensemble Data Analysis and Plotting☆22Updated 4 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆18Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆17Updated last week
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆18Updated last month
- Pocket dynamics analysis tool☆12Updated this week
- ☆15Updated 5 months ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated last year
- ☆14Updated 6 months ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆12Updated 3 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆20Updated this week
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆16Updated 2 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- Screening protocol with AUTODOCK-GPU☆10Updated last year
- Lightweight induced fit docking☆19Updated last year
- ☆25Updated last year
- ☆11Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆19Updated last month
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago