ABSTRACT
As mentioned earlier, pharmaceutical R & D expenses has increased dramatically over the past 15 years, while the number of NDAs approved is relatively flat. Innovative and cost-effective drug discovery approaches become inevitable for any pharmaceutical to stay competitive in the game. Molecular design and modeling is a new promising field that uses computer and chemical compound databases to screen, model, design NMEs to reduce discovery costs and accelerate the discovery process. The reasons why the computer can help in this aspect are (1) The numbers of compounds that can be examined by a human mind are limited compared to the capacity throughput of virtual, computer-based storage, modeling, and virtual screening systems. (2) Compound supply is also limited. Many different companies use blind screening for the same compound libraries even after many of the compounds have been proved structurally unfavorable, which often turns out to be a waste of time and resources. Computer-based de-
for cell-based systems or when elaborate protein purification schemes are required. Costs have been estimated to fall somewhere between 0.02 and 10 dollars per well. Considering a screening library containing one million compounds with multiple measurements, the sums add up (Schneider and Baringhaus, 2008).
