Medicinal Chemistry & Computer Aided Drug Designing

Biography

Biography: Thorsten Nowak

Abstract

One of the key drivers in applied medicinal chemistry which is often referred to is property based multifactorial design, at the core of which is the endeavour to harmonize a number of workflows into one. Optimization of potency, selectivity as well as ADMET properties is complex as a result of its high degree of multi-dimensionality and interdependences. Throw into the mix the question how conformations of molecules impact on properties of molecules and it becomes an almost intractable problem to solve rationally it seems. However, it is argued that detailed understanding of molecular shapes as well as the impact factors which lead to diverse conformational behaviours and the targeted manipulation of shape preferences, conformational design, are potentially an important opportunity to harness efficiencies and could make designs more effective. The talk will aim to make a case why conformational design is important, assesses some of the principals, which rationalize targeted manipulation of conformational preferences and the impact of them on biological properties of molecules.