tubiana / screening_protocolLinks
Screening protocol with AUTODOCK-GPU
☆13Updated 2 years ago
Alternatives and similar repositories for screening_protocol
Users that are interested in screening_protocol are comparing it to the libraries listed below
Sorting:
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Updated 3 years ago
- Computational Chemistry Workflows☆55Updated 3 years 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…☆16Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 6 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- ☆51Updated 4 months ago
- ☆35Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 5 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆20Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Fully automated high-throughput MD pipeline☆70Updated 2 weeks ago
- Open-source online virtual screening tools for large databases☆29Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆48Updated this week
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆57Updated 4 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 4 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 5 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 5 months ago
- 3D ligand-based pharmacophore modeling☆50Updated 4 months ago
- Code used in paper for G-loop mining.☆18Updated 6 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 3 weeks ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- ☆25Updated last year
- ☆67Updated 2 years ago
- a tool for protein-ligand binding affinity prediction☆37Updated 2 years ago
- iPBSA minimizes docked receptor-ligand conformations in implicit solvent and calculates the binding free energy with MM/PB(GB)SA methods.…☆13Updated last year
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆30Updated 3 years ago
- ☆19Updated 3 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last month