Do you think it is the age of computer-aided drug discovery (CADD)? The concept of CADD was developed in 1970s Fortune magazine popularized the name.1), 2) It is no doubt that CADD including SBDD and LBDD is raising its value owing to the emergence and sophistication of quantum mechanics, AI-based predictions3) and the intriguing improvement...

Undoubtedly, HTS (high-throughput screening) is a powerful method for library screening.1) Pharmaceutical companies have developed and expanded their original library by internal synthesis and purchase from other institutes. But in a huge real library that quality control and storage cost are annoying issues. It is often the case with library-stored hits that their activity is...

Idealistically speaking, it would be fantastic if drug molecule is readily designed just by the sequence of the target of interest. Structure-based drug design (SBDD) is the currently major approach for drug discovery and development stage. The three-dimensional structure is a key resource even though the advent of AlphaFold2 and RoseTTAFold has offered us beautiful...