Multiscale Modeling in Drug Discovery and Development: Future Opportunities and Present Challenges

Modeling and simulation (M&S) is a diverse discipline that uses tools from mathematics, statistics, and computer science to arrive at quantitative predictions. Its application to biological systems has a checkered history with respect to success and failure. The instances of failure may reflect the heterogeneity of M&S approaches. In order to ensure a successful outcome, M&S must be fit for purpose and responsive; connecting with biological concepts is critical; sharing of results has to be done properly; buy-in is achieved in stages. These concepts are being applied in drug discovery and development and are yielding success. However, bottlenecks remain.