Results 21 to 30 of about 12,983,542 (274)
Reducing the Concepts of Data Science and Machine Learning to Tools for the Bench Chemist
CHIMIA, 2019 Machine Learning and Data Science have enjoyed a renaissance due to the availability of increased computational power and larger data sets. Many questions can be now asked and answered, that previously were beyond our scope.
Richard A. Lewis +3 more
doaj +1 more source
Molecules, 2014 A series of 1-aryl-3-(2H-chromen-5-yl)urea and 1-aryl-3-(chroman-5-yl)urea derivatives were designed, synthesized and evaluated for their inhibitory activities towards TNF-α production in lipopolysaccharide-stimulated THP-1 cells.
Xingzhou Li +7 more
doaj +1 more source
The roles of computer-aided drug synthesis in drug development
Green Synthesis and Catalysis, 2022 With the improvements in computer computing ability, data accumulation and rapid algorithm development, the integration of artificial intelligence (AI) and drug synthesis has been accelerated, significantly improving the design and synthesis of drug ...
Pengfei Jia +6 more
doaj +1 more source
Journal of Cheminformatics, 2020 In the past two decades a lot of different formats for molecules and reactions have been created. These formats were mostly developed for the purposes of identifiers, representation, classification, analysis and data exchange.
Victorien Delannée, Marc C. Nicklaus
doaj +1 more source
Caffeic Acid in Spent Coffee Grounds as a Dual Inhibitor for MMP-9 and DPP-4 Enzymes
Molecules, 2023 Type 2 diabetes mellitus and diabetic foot ulcers remain serious worldwide health problems. Caffeic acid is one of the natural products that has been experimentally proven to have diverse pharmacological properties.
Enade P. Istyastono +6 more
doaj +1 more source
Tautomerism in Computer‐Aided Drug Design
Journal of Receptors and Signal Transduction, 2003 Tautomers are often disregarded in computer-aided molecular modeling applications. Little is known about the different tautomeric states of a molecule and they are rarely registered in chemical databases. Tautomeric forms of a molecule differ in shape, functional groups, surface, and hydrogen-bonding pattern. Calculation of physical-chemical properties
Pospisil P +3 more
openaire +3 more sources
Proceedings of Formal Methods in Computer-Aided Design, FMCAD 2024 [PDF]
The Conference on Formal Methods in Computer-Aided Design (FMCAD) is an annual conference on the theory and applications of formal methods in hardware and system verification.
Formal Methods in Computer Aided Design
core +2 more sources
Small Molecule Targeting of Protein–Protein Interactions through Allosteric Modulation of Dynamics
Molecules, 2015 The protein–protein interaction (PPI) target class is particularly challenging, but offers potential for “first in class” therapies. Most known PPI small molecules are orthosteric inhibitors but many PPI sites may be fundamentally intractable to this ...
Benjamin P. Cossins +1 more
doaj +1 more source
Journal of Physics: Conference Series, 2017 In the fast pace world fast pace development of drug is essential. This has been boosted by Computer aided drug design(CADD). The methodology has been cost-effective reducing the labour and time of design and discovery by almost fifty percent. The paper discusses mainly those approaches of CADD mainly developed based the structure of macromolecule ...
Harak, Dr. S. S. +2 more
openaire +2 more sources
Frontiers in Chemistry, 2021 The recent pandemic outbreak of COVID-19, caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), raised global health and economic concerns.
Chandrabose Selvaraj +6 more
doaj +1 more source