Natural products and synthetic compounds are a valuable source of new small molecules leading to novel drugs to cure diseases. However identifying new biologically active small molecules is still a challenge. In this paper, we introduce a new activity prediction approach using Bayesian belief network for classification (BBNC). The roots of the network are the fragments composing a compound. The...

The brain is the center of the nervous system and an integral part of the body acting as a major regulating and conveying organ to maintain the body’s homeostasis in response to changes in both the external and internal surroundings. Brain consists of approximately 100 billion neurons and 1 trillion glial cells [1]. The connection between two neurons is known as synapse, which are responsible f...

Generative artificial intelligence offers a fresh view on molecular design. We present the first-time prospective application of a deep learning model for designing new druglike compounds with desired activities. For this purpose, we trained a recurrent neural network to capture the constitution of a large set of known bioactive compounds represented as SMILES strings. By transfer learning, thi...

Stimuli-responsive gate mechanisms offer potential for the controlled passage of payload molecules from a porous carrier vehicle on-demand. We describe a method for the enzyme-mediated release of macromolecular guest molecules from inorganic silica particles coated with a bioactive peptide shell, synthesized precisely by Fmoc chemistry. Specific enzymatic hydrolysis of the peptide shell removes...