marcossantanaioc / De_novo_design_SARSCOV2Links
Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neural Network-based Transfer Learning
☆14Updated 2 years ago
Alternatives and similar repositories for De_novo_design_SARSCOV2
Users that are interested in De_novo_design_SARSCOV2 are comparing it to the libraries listed below
Sorting:
- ☆9Updated 3 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 7 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆16Updated 3 weeks ago
- Python API for Pharmer☆12Updated 6 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated 3 weeks ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- ☆19Updated 5 months ago
- ☆27Updated 3 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- ☆20Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 8 months ago
- ☆13Updated 3 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 9 months ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆28Updated last year
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- ☆26Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 5 months ago
- ☆17Updated 4 years ago
- Generative models of chemical data for PaccMann^RL☆14Updated 2 years ago
- ☆12Updated 4 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago