Pyrazolopyrimidines as attractive pharmacophores in efficient drug design: A recent update
Sign Up to like & getrecommendations! Published in 2022 at "Archiv der Pharmazie"
DOI: 10.1002/ardp.202200154
Abstract: Among the menacing diseases, cancer needs the most attention as millions of people are affected by it worldwide. Genetic and environmental factors play a pivotal role in causing cancer. Although a wide range of underlying… read more here.
Keywords: attractive pharmacophores; drug design; pyrazolopyrimidines attractive; drug ... See more keywords
Reaching toward underexplored targets in antibacterial drug design
Sign Up to like & getrecommendations! Published in 2019 at "Drug Development Research"
DOI: 10.1002/ddr.21465
Abstract: The increase of antimicrobial resistance necessitates the renewal and strong research involvement in antibacterial drug design. In the following work, we comment on the key approaches used in development of new antibacterials, focusing on intracellular… read more here.
Keywords: research; antibacterial drug; drug design; drug ... See more keywords
Identification of novel inhibitors for Prp protein of Mycobacterium tuberculosis by structure based drug design, and molecular dynamics simulations
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26823
Abstract: In this study, we assess the effective inhibition of a series of thiazolidine derivatives (1a–1q) were adopting structure‐based drug design. Thiazolidine is a five‐membered ring structure with thioether and amino groups at positions 1 and… read more here.
Keywords: structure; tuberculosis; chemistry; drug design ... See more keywords
The emergence of machine learning force fields in drug design
Sign Up to like & getrecommendations! Published in 2024 at "Medicinal Research Reviews"
DOI: 10.1002/med.22008
Abstract: In the field of molecular simulation for drug design, traditional molecular mechanic force fields and quantum chemical theories have been instrumental but limited in terms of scalability and computational efficiency. To overcome these limitations, machine… read more here.
Keywords: drug; force fields; machine learning; drug design ... See more keywords
Ultra‐Large Virtual Screening: Definition, Recent Advances, and Challenges in Drug Design
Sign Up to like & getrecommendations! Published in 2024 at "Molecular Informatics"
DOI: 10.1002/minf.202400305
Abstract: Virtual screening (VS) in drug design employs computational methodologies to systematically rank molecules from a virtual compound library based on predicted features related to their biological activities or chemical properties. The recent expansion in commercially… read more here.
Keywords: virtual screening; drug design; drug; large virtual ... See more keywords
A brief review on quantum computing based drug design
Sign Up to like & getrecommendations! Published in 2024 at "Wiley Interdisciplinary Reviews: Data Mining and Knowledge Discovery"
DOI: 10.1002/widm.1553
Abstract: Design and development of new drug molecules are essential for the survival of human society. New drugs are designed for therapeutic purposes to combat new diseases. Besides treating new diseases, new drug development is also… read more here.
Keywords: review quantum; drug design; drug; quantum computing ... See more keywords
Computational Approaches for De Novo Drug Design: Past, Present, and Future
Sign Up to like & getrecommendations! Published in 2021 at "Methods in molecular biology"
DOI: 10.1007/978-1-0716-0826-5_6
Abstract: Drug discovery is time- and resource-consuming. To this end, computational approaches that are applied in de novo drug design play an important role to improve the efficiency and decrease costs to develop novel drugs. Over… read more here.
Keywords: future; drug design; novo drug; drug ... See more keywords
Investigation of the Click-Chemical Space for Drug Design Using ZINClick.
Sign Up to like & getrecommendations! Published in 2021 at "Methods in molecular biology"
DOI: 10.1007/978-1-0716-1209-5_1
Abstract: This chapter provides a brief overview of the applications of ZINClick virtual library. In the last years, we have investigated the click-chemical space covered by molecules containing the triazole ring and generated a database of… read more here.
Keywords: space; investigation click; space drug; drug design ... See more keywords
Ligand-Receptor Interactions and Drug Design.
Sign Up to like & getrecommendations! Published in 2021 at "Methods in molecular biology"
DOI: 10.1007/978-1-0716-1209-5_5
Abstract: In silico rational drug design is one of the major pylons in the drug discovery process. Drugs usually act on specific targets such as proteins, DNA, and lipid bilayers. Thus, molecular docking is an essential part… read more here.
Keywords: drug design; drug; process; ligand ... See more keywords
Applications of Artificial Intelligence in Drug Design: Opportunities and Challenges.
Sign Up to like & getrecommendations! Published in 2022 at "Methods in molecular biology"
DOI: 10.1007/978-1-0716-1787-8_1
Abstract: Artificial intelligence (AI) has undergone rapid development in recent years and has been successfully applied to real-world problems such as drug design. In this chapter, we review recent applications of AI to problems in drug… read more here.
Keywords: drug; applications artificial; drug design; artificial intelligence ... See more keywords
Computer-Aided Drug Design Methods.
Sign Up to like & getrecommendations! Published in 2017 at "Methods in molecular biology"
DOI: 10.1007/978-1-4939-6634-9_5
Abstract: Computational approaches are useful tools to interpret and guide experiments to expedite the antibiotic drug design process. Structure-based drug design (SBDD) and ligand-based drug design (LBDD) are the two general types of computer-aided drug design… read more here.
Keywords: drug design; drug; aided drug; computer aided ... See more keywords