Gervasiolab / Gervasio-Protein-DynamicsLinks
A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
☆12Updated 4 months ago
Alternatives and similar repositories for Gervasio-Protein-Dynamics
Users that are interested in Gervasio-Protein-Dynamics are comparing it to the libraries listed below
Sorting:
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 3 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 2 weeks ago
- ☆12Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated last month
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years ago
- ☆21Updated 7 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last month
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- ☆48Updated 2 months ago
- ☆18Updated 3 years ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆17Updated 2 weeks ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆12Updated 2 years ago
- ☆21Updated 5 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆16Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- ☆11Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Updated 3 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- Lightweight induced fit docking☆21Updated 2 years ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- ☆17Updated 2 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated 3 weeks ago
- ☆12Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 2 weeks ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated 2 years ago