drugdesign.org source of truth
This repository contains all the projects related to Chemical Space Analysis.
Script developed to build an interactive molecular similarity network to visualize Tanimoto similarity between molecules in a dataset.
ASCEC (Annealing Simulado Con Energía Cuántica) is a Python tool developed by the QFT research group designed to automatically sample molecular configurational PES and perform screening of topological features.
High-performance molecular fingerprint computation and similarity search in Rust. 100% RDKit-accurate MACCS-166, Morgan/ECFP, parallel screening.
AI-assisted CADD workflows for virtual screening and drug repurposing.
Demonstration of HF:ChemEmbed-v01's Use for Fast Molecular Similarity Search on Large Natural Product SELFIES Dataset
Molecular similarity search tool using RDKit Morgan fingerprints and Tanimoto similarity.
ML-driven platform for Glioblastoma drug recommendation using GDSC data. Features multi-model prediction (RF, XGBoost, NN, SVM, KNN), molecular similarity analysis (Tanimoto, MCS, GCN), pathway enrichment, drug interaction checking, and combination therapy optimization with interactive dashboard.
Demonstration of ChemFIE-BED's Use for Fast Molecular Similarity Search on Large Natural Product SELFIES Dataset
hacked code to bicluster molecules using rdkit and scikitlearn
Add a description, image, and links to the molecular-similarity topic page so that developers can more easily learn about it.
To associate your repository with the molecular-similarity topic, visit your repo's landing page and select "manage topics."