What happens when virtual screening libraries meet the real world?
By Dr Martin Slater, Director of Consulting, Cresset
Virtual screening libraries can be brilliantly designed to deliver the best range of chemistry for your wet screen, but when the virtual meets the real, things get more complicated. Including computational chemistry in the procurement process means that you can move from virtual screening to plated compounds and still keep the best of both worlds.
Delivering a plated library of screening compounds is a more complex process than first meets the eye and involves a series of sometimes conflicting requirements. First and foremost, the compounds must include the right chemistry. Virtual screening is an excellent way to design an optimum set of compounds, but the complexities of the procurement process often means that the best compounds cannot be obtained on time and within budget. Offsetting pricing, availability and shipping overheads from multiple vendors is a major logistical challenge and often leads to compromises in the chemical diversity of the final purchased set.