Drug discovery and development is all about balancing the properties of molecules (both biological and physicochemical) to get the best candidate that is safe and efficacious. It is a multi-dimensional optimization problem. Since most humans can at best cope with three dimensions, computer-aided design is an effective tool in helping make the right choices. Using data and models for key aspects of drug delivery, metabolism and efficacy we can guide synthesis towards the most likely drug candidate profiles for molecules that are absorbed, have a reasonable half life and selectively activate their chosen targets. I will follow this process with examples and try to point out some opportunities and pitfalls.
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