With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …

Highlights•Inactivity data is helpful.•Structure-Inactivity Relationships (SIRs) are valuable in
drug discovery.•Machine and deep learning benefit from SIRs.•The inactivity data gap in the …

Abstract Machine learning-based scoring functions (MLSFs) have shown potential for
improving virtual screening capabilities over classical scoring functions (SFs). Due to the …

Carboxylesterase (CES) 1 is the most abundant drug-metabolizing enzyme in human livers,
comprising approximately 1% of the entire liver proteome. CES1 is responsible for 80 …

This study is focused on the investigation of the new ways of valorization and maximal
utilisation of the fruit dust obtained from the orange peel during industrial processing in the …

Human carboxylesterase 2 (CES2), one of the most abundant hydrolases distributed in the
small intestine, has been validated as a key therapeutic target to ameliorate the intestinal …

Modern drug design relies on a detailed understanding of the molecular recognition process
by which biological partners such as a protein and a drug interact and bind to each other …

The development of new molecules for the treatment of calmodulin related cardiovascular or
neurodegenerative diseases is an interesting goal. In this work, we introduce a novel …

Carboxylesterase 1 (CES1) is a major phase I drug-metabolizing enzyme, responsible for 80-
95% of total hydrolytic activity in human livers. CES1 plays a crucial role in the metabolism of …

With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …