Following a hybridization strategy, a series of 5-substituted-1H-indazoles were designed and evaluated in vitro as inhibitors of human monoamine oxidase (hMAO) A and B. Among structural modifications, the bioisostere-based introduction...
The formal mechanism of linear mixed and non-competitive enzyme inhibition implies the binding ofinhibitors to both the active site of the free enzyme in competition with the substrate, and to...
Patterson superposition techniques are a historical method for solving the structures of small molecules ab initio, provided they contain heavy atoms in the unit cell. In the 1990s, they were...
A description of REMO22, a new molecular replacement program for proteins and nucleic acids, is provided. This program, as with REMO09, can use various types of prior information through appropriate...
We present the state of the art of the n_TOF Collaboration Working Group activity dedicated to study how to solve the puzzle about the existence of the so called new...
We examined the reaction of hydroxyl radicals (HOo) and sulfate radical anions (SO4o-), which is generated by ionizing radiation in aqueous solutions under anoxic conditions, with an alternating GC doubled-stranded...
Microcalcifications, small deposits of calcium-containing minerals that form in breast tissue, are often, but not always, a warning sign of breast cancer. The relationship between microcalcifications and cancer has not...
The development of small molecules that selectively target the cannabinoid receptor subtype 2 (CB2R) is emerging as an intriguing therapeutic strategy to treat neurodegeneration, as well as to contrast the...
The development of effective drugs to treat coronavirus infections remains a significant challenge for the scientific community. Recent evidence reports on the sigma-1 receptor (S1R) as a key druggable host...
GENERA: A Combined Genetic/Deep-Learning Algorithm for Multiobjective Target-Oriented De Novo Design
This study introduces a new de novo design algorithm called GENERA that combines the capabilities of a deep-learning algorithm for automated drug-like analogue design, called DeLA-Drug, with a genetic algorithm...
