theochem / B3clfLinks
Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.
☆13Updated 5 months ago
Alternatives and similar repositories for B3clf
Users that are interested in B3clf are comparing it to the libraries listed below
Sorting:
- ☆11Updated 2 years ago
- ☆10Updated 6 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 5 years ago
- PKSmart: Predicting PK properties using Chemical Structures☆18Updated 4 months ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 4 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Updated 4 years ago
- ☆14Updated 2 years ago
- Generative RNN for molecule de novo design☆20Updated 4 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 5 years ago
- ☆10Updated 4 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
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Updated 2 years ago
- Code available for the quantitative pharmacophores☆12Updated 3 years ago
- ☆17Updated 3 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Updated 2 years ago
- An MPI based parallel implementation of Autodock Vina☆17Updated 5 years ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆22Updated last year
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 4 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 3 years ago
- ☆13Updated last year
- A unified and modular interface to homology modelling software☆11Updated 2 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 3 years ago
- Kinome-wide structural pocket similarity☆10Updated 3 years ago
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆20Updated 5 months ago
- A Python wrapper for alvaDesc software☆10Updated last year
- Collection of scripts / notebooks to reliably select datasets☆29Updated 2 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated last year
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆32Updated 3 weeks ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆41Updated 5 years ago