De novo Design and Efficient Synthesis of Orally Bioavailable Small Cyclic Peptides

Cyclic peptides gather interests of many pharmaceutical companies due to the known high potency against various protein targets. The conformationally restricted structure with three-dimensional architecture has enabled us to target proteins called undruggable so far. There are still scarce number of cyclic peptide drug in the market but the number is increasing in this century.1)...

Geometric Deep Learning for Structure-Based Drug Discovery

Humans and molecules are living in the same, three-dimensional world. Drug discovery and development is a great work of managing our internal and enemies’ (like virus’) external system by a precisely and optimally elaborated molecule. Molecule-molecule interaction like PPI needs to be analyzed in a three-dimensional world for deep recognition, hence prediction and design of...

Deep Learning Is Enabling Structure-Based Drug Design: Current Approaches

Deep Learning Is Enabling Structure-Based Drug Design: Current Approaches Structure-based drug design (SBDD) or discovery is one of the state-of-art approaches. Computational aid has allowed medicinal chemists to accelerate the drug design in the discovery stages. Now, deep learning (DL) models are enabling the efficient support of SBDD. Emerging DL technologies have potential to lead...

Computer-aided or Computer-driven in Drug Discovery?

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...