jiaminho / COVID-19-Drug-DiscoveryLinks
COVID-19 Drug Design using Generative RNN-LSTM
☆14Updated 5 years ago
Alternatives and similar repositories for COVID-19-Drug-Discovery
Users that are interested in COVID-19-Drug-Discovery are comparing it to the libraries listed below
Sorting:
- An MPI based parallel implementation of Autodock Vina☆16Updated 5 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Updated 4 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago
- ☆10Updated 6 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
- Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive…☆14Updated 11 years ago
- Generative RNN for molecule de novo design☆20Updated 3 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆25Updated 3 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 5 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Updated 2 years ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- ☆10Updated 4 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 3 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- PyMOL Plugin for displaying polar contacts☆18Updated 6 years ago
- Python API for Pharmer☆12Updated 6 years ago
- A parallel molecular docking program based on AutoDock Vina☆19Updated 2 months ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated last year
- ☆22Updated 11 months ago
- Python code to automatically interact with PDBePISA web server☆10Updated 3 years ago
- A Python wrapper for alvaDesc software☆10Updated last year
- ☆32Updated 7 months ago
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- A unified and modular interface to homology modelling software☆11Updated 2 years ago
- ☆27Updated 4 years ago
- ChEMBL Similarity Search☆17Updated 5 years ago
- Tools for molecular Docking☆27Updated 4 months ago