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...

Drug Design by Sequence Not by Structure of Proteins

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...

Possibilities of Macrocyclic Drugs: Expanded by Deep Learning

Macrocyclic drug has been intense research field, represented by macrocyclic peptides.1) It is promising if you see the presence of 67 FDA-approved macrocyclic drugs in 2023. but just over 90 compounds have been reported in approved drugs or those in the clinical stage.2) One of the most examples is the Merck’s phase III case. Merck initiated phase III of MK-0616, an orally available macrocyclic...

DLiP-PPI library for Keap1/Nrf2 PPI Inhibitor Identification and Discovery

Protein-protein interactions (PPIs) library is an indispensable and invaluable tool for PPI drug discovery and development. 2P2Idb v21), TIMBAL v22), iPPI-DB3) have been the libraries focused on PPIs and data availability in the recently elucidated cases were limited for long. It will open up to everyone a great opportunity to initiate another PPIs-targeted drug discovery program if ...

Recent Alternatives to Improve Permeability of Peptides

Peptide-based drug design is one of the widely investigated field in pharmaceutical sciences for targeting protein-peptide or protein-protein interaction (PPI) inhibitions. Small molecule-based peptidomimetics like PepMetics® is a solution but a biologically active peptide itself is also interesting drug motif for designing a target-specific molecule candidate for a particular disease...