The application of machine learning techniques to innovative antibacterial discovery and development

Authors: Serafim MSM, Kronenberger T, Oliveira PR, Poso A, Honorio KM, Mota BEF, Maltarollo VG
Publication: Expert Opin Drug Discov
Keywords: antibacterial, bacterial resistance, drug design, drug discovery, Machine learning techniques, medicinal chemistry, QSAR, virtual screening
Software: ADMET Predictor®

Abstract

After the initial wave of antibiotic discovery, few novel classes of antibiotics have emerged, with the latest dating back to the 1980’s. Furthermore, the pace of antibiotic drug discovery is unable to keep up with the increasing prevalence of antibiotic drug resistance. However, the increasing amount of available data promotes the use of machine learning techniques (MLT) in drug discovery projects (e.g. construction of regression/classification models and ranking/virtual screening of compounds).

By Mateus Sá Magalhães Serafim,Thales Kronenberger,Patrícia Rufino Oliveira,Antti Poso,Káthia Maria Honório,Bruno Eduardo Fernandes Mota &Vinícius Gonçalves Maltarollo