AspirinCode / DrugAI_Drug-LikenessLinks
Drug-Likeness
☆14Updated 2 years ago
Alternatives and similar repositories for DrugAI_Drug-Likeness
Users that are interested in DrugAI_Drug-Likeness are comparing it to the libraries listed below
Sorting:
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago
- ☆9Updated 3 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 2 months ago
- ☆19Updated 7 months ago
- pains filter using rdktit☆11Updated 10 years ago
- ☆12Updated 6 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- Python API for Pharmer☆12Updated 6 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆9Updated 2 years ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆19Updated 8 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated last month
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- ☆21Updated 8 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 4 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 4 months ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 9 months ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆9Updated last month
- ☆12Updated last year
- ☆12Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated 2 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆13Updated last year
- ☆12Updated last month
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆23Updated 2 years ago
- ☆11Updated last year