Gervasiolab / Gervasio-Protein-DynamicsLinks
A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
☆13Updated 8 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 7 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- ☆12Updated 2 years ago
- ☆52Updated 6 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 5 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆36Updated 7 months ago
- ☆21Updated 11 months ago
- 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 2 years ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆17Updated 3 weeks ago
- ☆25Updated 9 months ago
- ☆20Updated last year
- ☆18Updated 4 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 months ago
- Lightweight induced fit docking☆21Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆22Updated last year
- Computational Chemistry Workflows☆56Updated 3 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆35Updated last month
- ☆10Updated 5 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆26Updated 3 weeks ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Updated last year
- ☆25Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- ☆17Updated 3 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last week
- Multiscale Simulation Tool for Backmapping☆20Updated 2 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated 2 years ago