FredrikSvenssonUK / tox21_conformalLinks
☆12Updated 4 years ago
Alternatives and similar repositories for tox21_conformal
Users that are interested in tox21_conformal are comparing it to the libraries listed below
Sorting:
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆11Updated 3 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means☆16Updated last year
- ☆12Updated 4 years ago
- ☆20Updated 7 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 2 months ago
- Workshops on Computational Biology organized by our lab☆10Updated last year
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Updated 2 years ago
- ☆13Updated 3 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Official repository for multitask deep learning models.☆19Updated 4 years ago
- ☆10Updated 5 years ago
- Benchmark interpretation of QSAR models☆15Updated 3 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆23Updated 3 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 4 years ago
- Model to predict kinase-ligand pKi values.☆12Updated 2 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Updated 4 years ago
- Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neura…☆14Updated 2 years ago
- ☆12Updated 2 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 9 months ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆10Updated 6 years ago
- Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.☆15Updated 7 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 4 years ago