pnnl / solubility-prediction-paperLinks
☆15Updated 3 years ago
Alternatives and similar repositories for solubility-prediction-paper
Users that are interested in solubility-prediction-paper are comparing it to the libraries listed below
Sorting:
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- ☆17Updated 3 years ago
- ☆22Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- ☆38Updated last year
- ☆22Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Updated 3 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆37Updated 7 months ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated 2 years ago
- Code Space of SynLlama☆41Updated 3 weeks ago
- ☆28Updated 2 years ago
- ☆26Updated last year
- ☆26Updated last year
- ☆28Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Updated last year
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14Updated last year
- ☆29Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- ☆56Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Molecular SMILE generation with recurrent neural networks☆20Updated 5 months ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Updated 3 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆32Updated last year
- ☆17Updated 2 years ago