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"Smart Patients and other online communities are demonstrating that patients can learn a tremendous amount from one another"
― Robert Wachter, The Digital Doctor: Hope, Hype, and Harm at the Dawn of Medicine’s Computer Age
Development of personalized model of a patient for diagnostics, prediction of disease progression and therapy outcome, will play a key role in the medicine of the future. This requires sophisticated integration of mechanistic and ML models trained by heterogeneous data sources. To this end, the SDL will integrate HPC resources with ML algorithms and simulations to develop model-based medical applications, ranging from molecular modeling of disease mechanisms up to patient scale system medicine models. The SDL will provide the full range of expertise from simulations of biochemical processes on a molecular scale, integration of heterogeneous data sources from genomics to clinical monitoring data with biomedical knowledge into hybrid models up to integrated image analysis on the patient scale.
Understanding how thrombus forms as a physicochemical process is fundamental for our ability to predict and control pathological states caused by dysfunctional blood coagulation systems. A key molecular determinant of blood coagulation is the partition between open and closed conformations of the prothrombin protein. Here, we will develop a multiscale approach by computational fluid dynamics, molecular simulations and machine-learning to investigate how molecular perturbations such as mutations and small-molecule impact on the protein’s open/close conformation ratio. Eventually, this computational scheme will lead to the design of new ligands affecting the latter, with beneficial effects in pathologies associated with aberrant blood clotting.
Ph.D. student
Director
Group leader of Drug Design Hub for Digital Neuropharmacology
Specific mutation on voltage gated sodium channel can impact on pain perception mechanisms; within paroxysmal pain disorder, primary erythromelalgia has been shown to be caused by gain of function mutation on sodium channel nav1.7 isoform. As digital patient division, our group looks at the molecular understanding of a disease process in order to further characterize biomarker for a pathological state.
Ph.D. student
Group leader of Drug Design Hub for Digital Neuropharmacology
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