weitse-hsu / REMD_analysisLinks
A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations
☆12Updated 2 years ago
Alternatives and similar repositories for REMD_analysis
Users that are interested in REMD_analysis are comparing it to the libraries listed below
Sorting:
- A middleware python tool for computational drug discovery on HPC architectures☆9Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 4 months ago
- Computational Chemistry Workflows☆54Updated 3 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Screening protocol with AUTODOCK-GPU☆13Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆28Updated 3 months ago
- ☆12Updated 2 years ago
- Code used in paper for G-loop mining.☆16Updated 5 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 5 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 4 months ago
- ☆10Updated 5 years ago
- Fully automated high-throughput MD pipeline☆63Updated last month
- ☆34Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 3 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- Open-source online virtual screening tools for large databases☆28Updated last year
- 3D ligand-based pharmacophore modeling☆50Updated 3 months ago
- ☆12Updated 3 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- ☆19Updated 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
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 2 years ago
- ☆55Updated 5 months ago
- ☆50Updated 3 months ago
- ☆20Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆11Updated last year