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Computer-aided drug discovery and design involve the use of information technologies to identify and develop, on a rational ground, chemical compounds that align a set of desired physicochemical and biological properties...

Sarfaraz K Niazi Department of Pharmaceutical Sciences, University of Illinois, Chicago, IL, 60612, USACorrespondence: Sarfaraz K Niazi, Email sniazi3@uic.eduAbstract: Quantum technologies—quantum computing, quantum se...

Pharmaceutical technology has increasingly integrated artificial intelligence (AI) in recent years. This technology offers significant benefits, including saving time and money while enhancing the understanding of the re...

ABSTRACT Background and Aims De novo drug design is the process of generating novel lead compounds that possess desirable pharmacological activities and optimal physicochemical properties for therapeutic development. In ...

Peptides modulate many processes of human physiology targeting ion channels, protein receptors, or enzymes. They represent valuable starting points for the development of new biologics against communicable and non-commun...

Abstract Generative artificial intelligence is reshaping how researchers discover protein-binding compounds and develop them into drug candidates. Unlike traditional methods that screen existing molecules, structure-base...

Artificial intelligence (AI) is increasingly used to design and optimize small molecules. However, most current workflows remain centered on drug-candidate objectives, such as potency, ADMET, and drug-likeness, rather th...

Abstract The rapid growth of biological resources and associated research outputs has increased the complexity of resource discovery, access, and reuse across heterogeneous repositories. However, fragmented metadata sche...

Abstract Poly (ADP-ribose) polymerase-1 (PARP-1) is an enzyme that plays a pivotal role in DNA repair and the maintenance of genomic stability. The discovery of synthetic lethality in tumors with homologous recombination...

Quinolines are well-established scaffolds in drug discovery and form the core of many FDA-approved medicines. Among their reduced analogues, hexahydroquinolines (HHQs) have gained increasing attention due to their struct...

Ethosomes are novel lipid and ethanolic phospholipid vesicles that are primarily employed for medication administration through the skin. These nanocarriers are designed to carry therapeutic delivery of drugs with varyin...

Leishmaniasis is a public health disease that requires the development of more effective treatments and the identification of novel molecular targets. Since blocking the PI3K/AKT pathway has been successfully studied as ...

There is a wealth of structural data on peptides that bind potential drug targets, serving as rich inspiration for designing small molecule inhibitors which can recapitulate key binding interactions while improving pharm...

The outbreak of COVID-19, the disease caused by SARS-CoV-2, continues to affect millions of people around the world. The absence of a globally distributed effective treatment makes the exploration of new mechanisms of ac...

With the consolidation of deep learning in drug discovery, several novel algorithms for learning molecular representations have been proposed. Despite the interest of the community in developing new methods for learning ...

Computational modeling of protein-protein interactions (PPIs) is a high priority because it is essential for understanding nearly all cellular functions and for addressing the limitations of time-consuming experimental m...

O presente artigo revisa a história do alcalóide epibatidina, isolado da pele de sapos do gênero Epipedobates, encontrados na América Central e do Sul. A descoberta, a elucidação estrutural e a investigação de ...

Materias / palabras clave: artificial intelligence, machine learning and deep learning, materials discovery and design, drug discovery and design, energy science, computational chemistry; Science: Chemistry; Science: Mathematics: Instruments and m...

Materias / palabras clave: drug design and discovery, clinical pharmacology, cellular pharmacology, neuropharmacology, drug misuse and addiction, biopharmaceuticals; Medicine: Therapeutics. Pharmacology