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:
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated last year
- ☆22Updated 11 months ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Generative RNN for molecule de novo design☆20Updated 3 years ago
- ChEMBL Similarity Search☆17Updated 5 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- ☆17Updated 4 years ago
- ☆10Updated 4 years ago
- ☆27Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- ☆27Updated 2 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 3 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆19Updated 2 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- ☆11Updated 4 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆25Updated 3 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated last week
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆39Updated last week
- Generative models of chemical data for PaccMann^RL☆13Updated 2 years ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Updated 4 years ago
- ☆12Updated 5 years ago
- Molecular SMILE generation with recurrent neural networks☆20Updated 5 months ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Updated 2 years ago
- ☆37Updated 3 years ago