Bio-cheminformatics project in progress to predict small molecule inhibitory potential (IC50) against 11β-HSD1
-
Updated
Aug 22, 2024 - Python
Bio-cheminformatics project in progress to predict small molecule inhibitory potential (IC50) against 11β-HSD1
SMILES converted into Graphs that contains atomic information, bonding informatics. Graphs considered as input for the NN to Predict Melting Pont of Liquid Crystals (LCs)
One-hot encoding for simple molecular-input line-entry system (SMILES) strings
All the codes used by team "SlytherinSeers" are available here.
⬢⬢⬢ Organizing and processing tables of chemical structures.
Python codes of ASCII Text Based Chemical Structure Tuner (ACST): String Reversal Mechanism for SMILES Notation.
Binary string classification of SMILES with an LSTM
This Streamlit app allows you to search for the most "druglike" molecules basing on the "Rule of five"
Code to retrieve drugs against a desired target using the ChEMBL database API
Training pre-trained BERT language model on molecular SMILES from the Molecule Net benchmark by leveraging mixup and enumeration augmentations.
Script developed to transform the amino acid smiles to one letter code for later analysis
SMILES, SELFIES and Reaction SMILES augmentation using RDKit
Encoder-decoders for translating different chemical formats.
Taffi component increment theory used to predict enthalpy of formation, standard entropy and heat capacity.
Variational Autoencoder (VAE)-based molecular SMILES string generator
A lightweight python-only library for reading and writing SMILES strings
A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
Add a description, image, and links to the smiles-strings topic page so that developers can more easily learn about it.
To associate your repository with the smiles-strings topic, visit your repo's landing page and select "manage topics."