Innovative strategies for neurodegenerative diseases: a perspective from molecular simulation, machine learning and experiment
Scuola Normale Superiore, Pisa, Italy
Fatal, neurodegenerative diseases (NDs) such as Alzheimer’s and Parkinson’ are dramatically increasingly in our aging society. Therapeutic strategies have traditionally targeted NDs hallmarks, such as the formation of aggregates of a specific protein, from beta-amyloid and tau in Alzheimer’s disease to alpha-synuclein in Parkinson’s disorders. A plethora of inhibitors of aggregates formation have been developed. Yet, proposed drug leads have failed before reaching the market, and as for today there is no cure for these diseases. More than ever, hence, the molecular simulation community is called upon the investigation of targets other than proteins undergoing fibril formation. These include (but they are not limited to) membrane proteins such as G-protein coupled receptors (GPCRs) recently discovered in neurodegeneration (1), metal trafficking proteins (2), coding and non-coding RNA’s (3) and so on. The workshop will bring together top experimentalists from medical and biochemical sciences investigating such targets and computationally-oriented scientists from computational (bio)physicists to computer scientists. Indeed, molecular simulation and machine learning are becoming essential tools to shed light on complex biological events and to guide drug discovery campaigns (4-6).
This CECAM workshop will offer new and exciting opportunities to foster interdisciplinary collaborations and to apply molecular simulation and machine learning tools to help addressing real life problems in neuroactive drug discovery (7-9). This dramatically needed issue will be addressed by innovative, promising methodologies and particularly experimental/computational studies which already have shown to be able to lead to promising drug leads (9-12).
Halima Mouhib (University Gustave Eiffel) - Organiser
Paolo Carloni (Juelich Research Center) - Organiser
Antonella Di Pizio (Leibniz-Institute for Food Systems Biology at TUM) - Organiser
Jörg Bernhard Schulz (Forschungszentrum Jülich and RWTH Aachen University and JARA) - Organiser
Giuseppe Brancato (IIT, Genova, Italy) - Organiser