meyresearch / ActiveLearning_BindingAffinityLinks
Benchmarking active learning protocols for ligand binding affinity prediction
☆12Updated last year
Alternatives and similar repositories for ActiveLearning_BindingAffinity
Users that are interested in ActiveLearning_BindingAffinity are comparing it to the libraries listed below
Sorting:
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 6 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 7 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated 2 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…☆17Updated last year
- ☆18Updated 3 years ago
- ☆12Updated 2 years ago
- ☆13Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆16Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- Python API for Pharmer☆12Updated 6 years ago
- Automatically exported from code.google.com/p/pyplif☆10Updated 6 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago
- ☆26Updated 2 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆18Updated last month
- Multiscale Simulation Tool for Backmapping☆19Updated last month
- ☆25Updated 8 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 5 months ago
- ☆21Updated 10 months ago
- ☆51Updated 5 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆13Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 5 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- ☆13Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 4 months ago
- ☆12Updated last year
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Cloud-based Drug Binding Structure Prediction☆38Updated 7 months ago