A web application to track the kinase research done by the SGC.

Bio-cheminformatics project in progress to predict small molecule inhibitory potential (IC50) against 11β-HSD1

A Variational Autoencoder in Google Colab to generate and visualize novel molecular structures for potential drug discovery applications, using the QM9 dataset and SMILES representation.

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

This Streamlit app allows you to search for the most "druglike" molecules basing on the "Rule of five"

Drug discovery with ML and DL approach

A collections of basic autoencoders and Generative models for chemistry

⬢⬢⬢ Organizing and processing tables of chemical structures.

Prediction of Henry’s Law Constants using descriptors calculated from simple molecular representations

This repository serves as a comprehensive toolkit for performing cheminformatics calculations in the context of drug discovery. It provides a range of algorithms, tools, and code snippets tailored to assist researchers and professionals working in the field of pharmaceuticals and drug development.

Taffi component increment theory used to predict enthalpy of formation, standard entropy and heat capacity.

Code to retrieve drugs against a desired target using the ChEMBL database API

The official codebase of the paper "Deep Supramolecular Language Processing for Co-crystal Prediction"

A transformer-based molecular optimization framework. Optimize any molecule using an arbitrary scoring function while maintaining its integrity and purpose.

Assignment 6 for the FCB subject at UPF

Python codes of ASCII Text Based Chemical Structure Tuner (ACST): String Reversal Mechanism for SMILES Notation.

This project implements a high-performance lossless codec for SMILES strings, designed for efficient compression and decompression. It's compatible with CUDA and AMD's HIP framework

Script developed to transform the amino acid smiles to one letter code for later analysis

Small web-app allowing interactive vizualization of how chemical string and files like SMILES, InChi and .mol/.sdf are created