Elucidating Molecular Mechanism and Chemical Space of Chalcones through Knowledge Graph and Machine Learning: A Combined Bio-Cheminformatic Pipeline
Ajay Manaithiya, Ratul Bhowmik, Satarupa Acharjee, Sameer Sharma, Sunil Kumar, Mohd Imran, Bijo Mathew, Seppo Parkkila, Ashok Aspatwar
The paper develops ML-QSAR models and knowledge-driven neural networks to predict bioactivity of chalcone derivatives against disease targets and identify key molecular mechanisms.
bioRxiv · May 5, 2024 · PreprintBioinformatics