SchifferLab / ROBUSTLinks
Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.
☆14Updated 2 years ago
Alternatives and similar repositories for ROBUST
Users that are interested in ROBUST are comparing it to the libraries listed below
Sorting:
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years ago
- Cyclic-peptide - protein complexes benchmark and associated scripts and data☆11Updated 9 months ago
- ☆20Updated 2 years ago
- Python API for Pharmer☆12Updated 6 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 3 weeks ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- A middleware python tool for computational drug discovery on HPC architectures☆9Updated last year
- Fully automated high-throughput MD pipeline☆61Updated last week
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆25Updated this week
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆28Updated 3 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- MD pharmacophores and virtual screening☆33Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆27Updated last month
- Atom Pair Based scoring function☆9Updated 4 years ago
- ☆28Updated last month
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- ☆25Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 3 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated 3 weeks ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆20Updated 11 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- ☆48Updated last month