ML; drug-target interactions; binding affinity; Python; ic50; Feature Extraction, PyDpi
Computational approach to predict binding affinity in a continuous display. In this study we deployed various ML techniques to a heterogeneous set of drugs from public databases, after establishing an in silico pipeline for feature extraction of both ligand and target.
Xavier Pinho, António J. Preto and Irina S. Moreira (2018) Centro de Neurociências e Biologia Celular, UC Biotech Parque Tecnológico de Cantanhede, Núcleo 04, Lote B, 3060 197 Cantanhede, Portugal. This poster was present at FMUP (College of Medicine from Porto) at EJIBCE (Meeting of Young Researchers of Computational and Structural Biology).