AlanHassen / led3scoreLinks
☆13Updated last year
Alternatives and similar repositories for led3score
Users that are interested in led3score are comparing it to the libraries listed below
Sorting:
- ☆12Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆12Updated last year
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Updated 2 years ago
- ☆11Updated 4 years ago
- Automatically exported from code.google.com/p/pyplif☆10Updated 7 years ago
- ML-guided visual inspection for molecular docking☆21Updated 7 months ago
- Enhanced Thompson Sampling☆11Updated 8 months ago
- ☆28Updated 2 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 7 years ago
- ☆21Updated last year
- ☆13Updated last year
- Python API for Pharmer☆12Updated 6 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 weeks ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Updated last year
- 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
- ☆16Updated last year
- Examples of MolScore implementations☆11Updated last year
- ☆13Updated 6 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 9 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 11 months ago
- ☆13Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆20Updated 3 months ago
- Use AutoDock for Ligand-based Virtual Screening☆22Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆26Updated last month
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Updated 2 years ago
- Consensus pharmacophore for Drug Design☆14Updated 4 months ago
- Structure-based drug design based on Retrieval Augmented Generation☆24Updated 2 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago