Drug-discovery and drug-development endeavors are laborious, costly and time consuming.
These programs can take upward of 12 years and cost US $2.5 billion, with a failure rate of …

In the high-stakes arena of drug discovery, the journey from bench to bedside is hindered by
a daunting 92% failure rate, primarily due to unpredicted toxicities and inadequate …

Generative models are undergoing rapid research and application to de novo drug design.
To facilitate their application and evaluation, we present MolScore. MolScore already …

Physiologically based kinetic (PBK) modelling offers a mechanistic basis for predicting the
pharmaco-/toxicokinetics of compounds and thereby provides critical information for …

This paper describes the in vitro inhibition potential of bisoxadiazole-substituted
sulfonamide derivatives (6a-t) against bovine carbonic anhydrase (bCA) after they were …

The anti-inflammatory, antiviral, and anti-cancer properties, as well as the mechanism of
action of cyclo-[Pro-Pro-β 3-HoPhe-Phe-] tetrapeptide (denoted as 4B8M), were recently …

ABSTRACT Inflammatory Bowel Disease-Associated Arthritis (IBD-associated arthritis)
poses a significant challenge, intertwining the complexities of both inflammatory bowel …

This study utilized small molecular characterization and docking study to evaluate the
binding affinity of seven antiviral phytocompounds with the SARS CoV-2 variants (SARS …

Abstract Cytochrome P450 (CYP450) enzymes comprise a highly diverse superfamily of
heme-thiolate proteins that responsible for catalyzing over 90% of enzymatic reactions …

Twenty-one dispiro pyrrolidine derivatives were synthesized using a green protocol by the
classical [3+ 2] cycloaddition reaction of aurones with azomethine ylide derived from 1, 2, 3 …