MBS Seminar - Developing and applying AI/XAI methods in hit drug discovery & in understanding antimicrobial drug resistance

Title: Developing and applying AI/XAI methods in hit drug discovery & in understanding antimicrobial drug resistance

Speaker: A/Prof Nicholas Furnham, London School of Hygiene & Tropical Medicine

Abstract: The search for new antimicrobial drugs has resulted in a wealth of phenotypic screening information becoming available. Despite the large numbers of chemical entities being screened in these campaigns only a relatively small fraction of chemical space has been explored. I will present an expandable AI (XAI) method we have developed that that can identify active sub-structures which can be used to build new drug-like compounds with potential activity to enrich lead discovery. I will describe its application to identifying new hits in targeting Plasmodium falciparum, a causative agent of Malaria. The flip side to drug discovery is drug resistance and I will also describe our on-going work in understanding the molecular consequences of genomic variation associated with drug resistance, predicting future variation and the evolutionary pathways followed that lead to drug resistance. This will be discussed in the contact of applications in Malaria and TB.

Bio: Dr. Furnham has expertise in microbiology, computational biology, machine learning / AI, genomics and structural biology. He joined the School as an independent investigator supported by a MRC Strategic Skill Fellowship in Methodology Research. Prior to this he was a staff scientist / post-doctoral research in the group of Prof. Dame Janet Thornton at the European Bioinformatics Institute (an outstation of the European Molecular Biology Laboratory). He completed his PhD under the supervision of Prof. Sir Tom Blundell in the Biochemistry Department at Cambridge University.