exalearn / covid-drug-design
Code and analyses related to the ExaLearn drug design efforts
☆12Updated 4 years ago
Alternatives and similar repositories for covid-drug-design:
Users that are interested in covid-drug-design are comparing it to the libraries listed below
- Generative models of chemical data for PaccMann^RL☆14Updated last year
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 3 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆19Updated 6 years ago
- Model to predict kinase-ligand pKi values.☆12Updated last year
- ☆10Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- ☆12Updated 4 years ago
- ☆15Updated 4 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆23Updated 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
- Guided Conditional Wasserstein GAN for De Novo Protein Design☆37Updated 3 years ago
- Machine Learning Designs Non-Hemolytic Antimicrobial Peptides☆31Updated 3 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆13Updated 4 years ago
- ☆12Updated last year
- ☆13Updated last year
- ☆28Updated 2 years ago
- Spatiotemporal identification of druggable binding sites using deep learning☆22Updated 3 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 2 years ago
- ☆31Updated 6 years ago
- ☆12Updated 2 years ago
- ☆12Updated 3 years ago
- Generative Modeling to Predict Multiple Suitable Conditions for Chemical Reactions☆8Updated 2 years ago
- ☆12Updated 4 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ☆12Updated 2 years ago
- De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors☆18Updated 3 months ago
- Learning retrosynthetic pathway design using simulated experience☆18Updated 5 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- ☆14Updated 3 years ago