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
Computer-Aided Drug Design for the Organic Chemistry Laboratory Using Accessible Molecular Modeling Tools
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemical Education"
DOI: 10.1021/acs.jchemed.9b00592
Abstract: Drug design and development is a central thrust of current research. Thus, it is imperative that students pursuing degrees in a variety of chemical and biological fields become exposed to the resea... read more here.
Keywords: aided drug; chemistry; computer aided; drug design ... See more keywords
Pharmacoprint - a combination of pharmacophore fingerprint and artificial intelligence as a tool for computer-aided drug design
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.1c00589
Abstract: Structural fingerprints and pharmacophore modeling are methodologies that have been used for at least 2 decades in various fields of cheminformatics, from similarity searching to machine learning (ML). Advances in in silico techniques consequently led… read more here.
Keywords: tool computer; pharmacophore fingerprint; drug design; aided drug ... See more keywords
ezCADD: A Rapid 2D/3D Visualization-Enabled Web Modeling Environment for Democratizing Computer-Aided Drug Design
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.8b00633
Abstract: As abundant and user-friendly as computer-aided drug design (CADD) software may seem, there is still a large underserved population of biomedical researchers around the world, particularly those with no computational training and limited research funding.… read more here.
Keywords: visualization; drug design; drug; aided drug ... See more keywords
Analysis of the Molecular Mechanism of Punicalagin in the Treatment of Alzheimer’s Disease by Computer-Aided Drug Research Technology
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.1c06565
Abstract: The objective of this work is to explore the effect and potential mechanism of Punicalagin (Pun) in managing Alzheimer’s disease (AD) based on computer-aided drug technology. The following methods were used: the intersection genes of… read more here.
Keywords: aided drug; computer aided; alzheimer disease; mechanism punicalagin ... See more keywords
Molecular electrostatic potential and volume-aided drug design based on an isoindolinone-containing cyclopeptide S-PK6
Sign Up to like & getrecommendations! Published in 2023 at "New Journal of Chemistry"
DOI: 10.1039/d3nj01202f
Abstract: Electrostatic and shape complementarity plays an important role in protein-ligand and protein-protein interactions (PPIs). Appropriate molecular volume and reasonable electrostatic potential distribution (EPD) should be helpful for molecular binding and... read more here.
Keywords: molecular electrostatic; aided drug; electrostatic potential; volume ... See more keywords
Editorial: Hot trends in computer-aided drug design techniques
Sign Up to like & getrecommendations! Published in 2023 at "Frontiers in Cellular and Infection Microbiology"
DOI: 10.3389/fcimb.2023.1149994
Abstract: COPYRIGHT © 2023 Scotti, Patel, Hassanzadeh and Scotti. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted,… read more here.
Keywords: aided drug; trends computer; hot trends; drug design ... See more keywords
Computer-Aided Drug Design and Synthesis of Rhenium Clotrimazole Antimicrobial Agents
Sign Up to like & getrecommendations! Published in 2023 at "Antibiotics"
DOI: 10.3390/antibiotics12030619
Abstract: In the context of the global health issue caused by the growing occurrence of antimicrobial resistance (AMR), the need for novel antimicrobial agents is becoming alarming. Inorganic and organometallic complexes represent a relatively untapped source… read more here.
Keywords: aided drug; drug design; design; computer aided ... See more keywords
Recent Advances in Application of Computer-Aided Drug Design in Anti-Influenza A Virus Drug Discovery
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms23094738
Abstract: Influenza A is an acute respiratory infectious disease caused by the influenza A virus, which seriously threatens global human health and causes substantial economic losses every year. With the emergence of new viral strains, anti-influenza… read more here.
Keywords: aided drug; anti influenza; drug design; computer aided ... See more keywords
Computer-Aided Drug Design (CADD) to De-Orphanize Marine Molecules: Finding Potential Therapeutic Agents for Neurodegenerative and Cardiovascular Diseases
Sign Up to like & getrecommendations! Published in 2022 at "Marine Drugs"
DOI: 10.3390/md20010053
Abstract: Computer-aided drug design (CADD) techniques allow the identification of compounds capable of modulating protein functions in pathogenesis-related pathways, which is a promising line on drug discovery. Marine natural products (MNPs) are considered a rich source… read more here.
Keywords: aided drug; drug design; cadd; design ... See more keywords
Predicting Antifouling Activity and Acetylcholinesterase Inhibition of Marine-Derived Compounds Using a Computer-Aided Drug Design Approach
Sign Up to like & getrecommendations! Published in 2022 at "Marine Drugs"
DOI: 10.3390/md20020129
Abstract: Biofouling is the undesirable growth of micro- and macro-organisms on artificial water-immersed surfaces, which results in high costs for the prevention and maintenance of this process (billion €/year) for aquaculture, shipping and other industries that… read more here.
Keywords: aided drug; drug design; predicting antifouling; computer aided ... See more keywords