We are dedicated readers of Derek Lowe’s wonderful blog about the pharmaceutical industry and drug discovery. With his witty style, Lowe is covering many aspects of this field, and is shedding light on many facets that are not always very obvious for people like us who are not directly involved in drug discovery. It is no surprise that the blog has attracted a sizable group of commentators that add their own experienced perspectives to the posts.
One of his latest entries discussed the concept of the “Ideal Synthesis”. While largely an elusive notion, thinking about what constitutes a good synthesis, is an important discussion that we constantly hold between us and ARChem’s users. After all, typically ARChem generates a whole range of synthetic routes to target molecules, and while the user can browse through them all and choose the more useful routes in the specific scenario, the system does offer its own prioritization of solutions as a means of assistance to the user. The rank ordering of synthetic routes is trying to mimic a chemist’s perspective, but this in itself, is not a well defined entity. Although we know what are the essential components, like: yield, minimal wastage, few synthetic steps, and robust reactions, striking the (or a) right balance between the terms is tricky. Lowe’s blog post, the paper it refers to, and the ensuing discussion there, are very helpful.
posted by Aniko